From f19692f11b470fcd0f0c8732972d99dffed4cbf9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Jun 2023 10:59:06 -0700 Subject: [PATCH] added tce_eomccsd_gradient --- QA/doqmtests.mpi | 2 + .../tce_eomccsd_gradient.out | 3079 +++++++++++++++++ 2 files changed, 3081 insertions(+) create mode 100644 QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 3ee1a50b52..30905e428a 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -656,6 +656,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np tce_eomsd_eomsol2 let "myexit+=$?" +./runtests.mpi.unix procs $np tce_eomccsd_gradient +let "myexit+=$?" ./runtests.mpi.unix procs $np tddftgrad_pyridine_opt let "myexit+=$?" ./runtests.mpi.unix procs $np tddftgrad_phenoxy_radical diff --git a/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out b/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out new file mode 100644 index 0000000000..dd00a974f6 --- /dev/null +++ b/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out @@ -0,0 +1,3079 @@ + argument 1 = /data/edo/nwchem/nwchem-my-master/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw + NWChem w/ OpenMP: maximum threads = 4 + + + +============================== echo of input deck ============================== +# +start h2o + +memory 1500 mb + +echo + +geometry units bohr +O 0.000000000000 0.000000000000 -0.123909374404 +H 0.000000000000 1.429936611037 0.983265845431 +H 0.000000000000 -1.429936611037 0.983265845431 +symmetry c1 +end + +basis +H library sto-3g +O library sto-3g +end + +scf +thresh 1.0e-10 +tol2e 1.0e-10 +singlet +rhf +end + + +tce +ccsd +nroots 1 +end + +task tce gradient +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + 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 = durian + program = /data/edo/nwchem/nwchem-my-master/bin/LINUX64/nwchem + date = Tue Jun 20 16:20:07 2023 + + compiled = Tue_Jun_20_15:47:33_2023 + source = /data/edo/nwchem/nwchem-my-master + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-417-g25082d4df8 + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-my-master/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw + prefix = h2o. + data base = ./h2o.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 49151994 doubles = 375.0 Mbytes + stack = 49151999 doubles = 375.0 Mbytes + global = 98304000 doubles = 750.0 Mbytes (distinct from heap & stack) + total = 196607993 doubles = 1500.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 -0.22143504 + 2 H 1.0000 0.00000000 1.42993661 0.88574018 + 3 H 1.0000 0.00000000 -1.42993661 0.88574018 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1969343804 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 0.95700 + 2 Stretch 1 3 0.95700 + 3 Bend 2 1 3 104.50000 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 -0.11717839 + H 0.00000000 0.75668992 0.46871355 + H 0.00000000 -0.75668992 0.46871355 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80847 | 1.80847 + 3 H | 1 O | 1.80847 | 1.80847 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.50 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + 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 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30709320E+02 0.154329 + 1 S 2.38088610E+01 0.535328 + 1 S 6.44360830E+00 0.444635 + + 2 S 5.03315130E+00 -0.099967 + 2 S 1.16959610E+00 0.399513 + 2 S 3.80389000E-01 0.700115 + + 3 P 5.03315130E+00 0.155916 + 3 P 1.16959610E+00 0.607684 + 3 P 3.80389000E-01 0.391957 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + NWChem Numerical Gradients Module + --------------------------------- + + + No. of totally-symmetric internal modes = 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + Forming initial guess at 0.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -74.71095592 + + Non-variational initial energy + ------------------------------ + + Total energy = -74.684814 + 1-e energy = -121.789012 + 2-e energy = 37.907264 + HOMO = -0.258571 + LUMO = 0.505624 + + + Starting SCF solution at 0.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9243513093 6.49D-01 5.52D-01 0.1 + 2 -74.9620756344 1.36D-01 1.01D-01 0.1 + 3 -74.9628872940 2.06D-02 1.64D-02 0.1 + 4 -74.9629054059 5.44D-05 4.16D-05 0.1 + 5 -74.9629054062 2.50D-10 2.07D-10 0.1 + 6 -74.9629054062 3.16D-13 2.99D-13 0.1 + + + Final RHF results + ------------------ + + Total SCF energy = -74.962905406171 + One-electron energy = -122.374423325933 + Two-electron energy = 38.214583539319 + Nuclear repulsion energy = 9.196934380443 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2417 + 2 -1.2685 + 3 -0.6180 + 4 -0.4531 + 5 -0.3913 + 6 0.6059 + 7 0.7426 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.268536D+00 + MO Center= -6.6D-21, 2.7D-16, 7.3D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.833413 1 O s 1 -0.232776 1 O s + 6 0.158732 2 H s 7 0.158732 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.180077D-01 + MO Center= 5.9D-32, -2.6D-16, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606480 1 O py 6 0.444999 2 H s + 7 -0.444999 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.530671D-01 + MO Center= -1.7D-19, -9.5D-16, -1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776726 1 O pz 2 -0.536987 1 O s + 6 0.277769 2 H s 7 0.277769 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.912735D-01 + MO Center= 2.7D-18, 7.2D-35, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.059099D-01 + MO Center= -3.7D-20, 1.2D-14, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.885068 1 O s 6 -0.797287 2 H s + 7 -0.797287 3 H s 5 0.742437 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.425787D-01 + MO Center= -5.8D-34, -1.1D-14, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.990661 1 O py 6 -0.838899 2 H s + 7 0.838899 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.09752564 + + moments of inertia (a.u.) + ------------------ + 6.315769699608 0.000000000000 0.000000000000 + 0.000000000000 2.194332428604 0.000000000000 + 0.000000000000 0.000000000000 4.121437271004 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.37 2.00 1.83 4.54 + 2 H 1 0.82 0.82 + 3 H 1 0.82 0.82 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.679135 0.000000 0.000000 + + 2 2 0 0 -4.530864 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.240264 0.000000 4.089437 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -4.009875 0.000000 1.961339 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0887686259320 -0.0354710145272 0.0 0.0 + 2 0.0306810444497 -0.0449050469713 0.0 0.0 + 3 0.0118459069589 -0.0477388948448 0.0 0.0 + 4 0.0048581229453 -0.0487166982131 0.0 0.0 + 5 0.0020873282672 -0.0490841436887 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000644327646 -0.0493369305362 0.0 0.0 + 7 0.0000206933947 -0.0493364886111 0.0 0.0 + 8 0.0000099080820 -0.0493367377554 0.0 0.0 + 9 0.0000049459631 -0.0493368681808 0.0 0.0 + 10 0.0000024986008 -0.0493369350339 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001656560 -0.0493370018829 0.0 0.0 + 12 0.0000000560529 -0.0493370133147 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049337013314712 + CCSD total energy / hartree = -75.012242419485744 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 0.998183380807496 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3412084923057 0.5111969304435 13.91038 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0599987194283 0.4590879290026 12.49242 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0240953888449 0.4575683401841 12.45107 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0092993199971 0.4574965939311 12.44912 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0010734899291 0.4574813935736 12.44871 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0002505865968 0.4574806774138 12.44869 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0000777895751 0.4574803626554 12.44868 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0000034545309 0.4574803637798 12.44868 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000000000000 0.4574803768632 12.44868 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.457480376863242 + / eV = 12.448679742802964 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) 0.9501100826 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1035473259 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1309853447 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1309853447 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1035473259 + Reference energy -74.55476204 + + + Saving state for tce with suffix numg + ./h2o.movecs + + Finite difference step 1.00000D-02 + Use five point formula F + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + Forming initial guess at 0.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9631637254 5.86D-03 3.35D-03 0.2 + 2 -74.9631654021 2.22D-05 1.28D-05 0.2 + 3 -74.9631654022 6.11D-11 4.27D-11 0.2 + + + Final RHF results + ------------------ + + Total SCF energy = -74.963165402213 + One-electron energy = -122.332176946649 + Two-electron energy = 38.197294010393 + Nuclear repulsion energy = 9.171717534043 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2417 + 2 -1.2669 + 3 -0.6170 + 4 -0.4522 + 5 -0.3909 + 6 0.6028 + 7 0.7403 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.266938D+00 + MO Center= -3.3D-19, 4.0D-03, 7.1D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834406 1 O s 1 -0.232895 1 O s + 6 0.159695 2 H s 7 0.157497 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.170183D-01 + MO Center= 2.3D-19, -1.3D-03, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606043 1 O py 6 0.445065 2 H s + 7 -0.444997 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.521904D-01 + MO Center= -1.4D-17, 1.7D-04, -1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776880 1 O pz 2 -0.535433 1 O s + 7 0.280383 3 H s 6 0.276704 2 H s + + Vector 5 Occ=2.000000D+00 E=-3.909243D-01 + MO Center= 1.4D-17, 2.0D-03, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.028470D-01 + MO Center= -3.7D-20, -2.4D-02, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.880763 1 O s 7 -0.811717 3 H s + 6 -0.779125 2 H s 5 0.740766 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.402663D-01 + MO Center= 1.0D-21, 2.6D-02, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.989607 1 O py 6 -0.856104 2 H s + 7 0.816320 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00311880 z = -0.09756291 + + moments of inertia (a.u.) + ------------------ + 6.351405249596 0.000000000000 0.000000000000 + 0.000000000000 2.194602954747 0.015342974004 + 0.000000000000 0.015342974004 4.156802294849 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.36 2.00 1.83 4.54 + 2 H 1 0.82 0.82 + 3 H 1 0.82 0.82 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000302 0.000000 0.026236 + 1 0 0 1 0.677215 0.000000 -0.000313 + + 2 2 0 0 -4.532407 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.233881 0.000000 4.124591 + 2 0 1 1 0.000142 0.000000 -0.014128 + 2 0 0 2 -4.012535 0.000000 1.961581 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0890248020191 -0.0356493255914 0.0 0.0 + 2 0.0308426861772 -0.0451482501343 0.0 0.0 + 3 0.0119368083675 -0.0480078880583 0.0 0.0 + 4 0.0049076781654 -0.0489971427377 0.0 0.0 + 5 0.0021144105803 -0.0493698778643 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000652745138 -0.0496275245265 0.0 0.0 + 7 0.0000210564797 -0.0496270802483 0.0 0.0 + 8 0.0000100963930 -0.0496273333032 0.0 0.0 + 9 0.0000050453066 -0.0496274658841 0.0 0.0 + 10 0.0000025517895 -0.0496275340509 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001706008 -0.0496276025518 0.0 0.0 + 12 0.0000000579086 -0.0496276143646 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049627614364563 + CCSD total energy / hartree = -75.012793016577731 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 0.994771312842243 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3415388941211 0.5082275457412 13.82958 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0602639748123 0.4558015384650 12.40300 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0241951766972 0.4542651994911 12.36119 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0096470398360 0.4541916242627 12.35919 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0015061496453 0.4541745507119 12.35872 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0009074477178 0.4541720038632 12.35865 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0012320551593 0.4541685093062 12.35856 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0007793706805 0.4541688822181 12.35857 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000177822440 0.4541689802841 12.35857 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000008289038 0.4541689065909 12.35857 0.0 0.0 + + Iteration 11 using 11 trial vectors + 0.0000001957256 0.4541689078374 12.35857 0.0 0.0 + + Iteration 12 using 12 trial vectors + 0.0000000826848 0.4541689078708 12.35857 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.454168907870758 + / eV = 12.358570048375595 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) -0.9495582085 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1039531839 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1312282464 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1312282464 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1039531839 + step 1 energy -74.55862411 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + 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-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9625556998 5.93D-03 3.37D-03 0.3 + 2 -74.9625574330 2.24D-05 1.23D-05 0.3 + 3 -74.9625574330 5.48D-11 2.80D-11 0.4 + + + Final RHF results + ------------------ + + Total SCF energy = -74.962557433045 + One-electron energy = -122.416906827113 + Two-electron energy = 38.231954378253 + Nuclear repulsion energy = 9.222395015815 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2418 + 2 -1.2702 + 3 -0.6190 + 4 -0.4539 + 5 -0.3916 + 6 0.6088 + 7 0.7450 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.270165D+00 + MO Center= -3.0D-19, -4.0D-03, 7.4D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.832406 1 O s 1 -0.232657 1 O s + 7 0.159962 3 H s 6 0.157758 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.189878D-01 + MO Center= -2.1D-19, 1.3D-03, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606913 1 O py 6 0.444950 2 H s + 7 -0.444967 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.539455D-01 + MO Center= -1.3D-17, -2.2D-04, -1.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776554 1 O pz 2 -0.538519 1 O s + 6 0.278815 2 H s 7 0.275174 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.916303D-01 + MO Center= 1.3D-17, -2.0D-03, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.088447D-01 + MO Center= -3.7D-20, 2.5D-02, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.888743 1 O s 6 -0.815346 2 H s + 7 -0.782005 3 H s 5 0.743656 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.450413D-01 + MO Center= -1.1D-21, -2.6D-02, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.991219 1 O py 7 0.861583 3 H s + 6 -0.821035 2 H s + + + center of mass + -------------- + x = 0.00000000 y = -0.00311880 z = -0.09748838 + + moments of inertia (a.u.) + ------------------ + 6.280406408548 0.000000000000 0.000000000000 + 0.000000000000 2.194070406082 -0.015305869865 + 0.000000000000 -0.015305869865 4.086336002466 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.37 2.00 1.83 4.54 + 2 H 1 0.82 0.82 + 3 H 1 0.81 0.81 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000283 0.000000 -0.026236 + 1 0 0 1 0.681072 0.000000 0.000313 + + 2 2 0 0 -4.529308 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.246634 0.000000 4.054672 + 2 0 1 1 -0.000149 0.000000 0.014090 + 2 0 0 2 -4.007189 0.000000 1.961105 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0885149387240 -0.0352952658270 0.0 0.0 + 2 0.0305220261877 -0.0446655084433 0.0 0.0 + 3 0.0117568810542 -0.0474741022711 0.0 0.0 + 4 0.0048097576848 -0.0484407386712 0.0 0.0 + 5 0.0020609821498 -0.0488030435406 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000636742064 -0.0490511351606 0.0 0.0 + 7 0.0000203813750 -0.0490506951789 0.0 0.0 + 8 0.0000097469795 -0.0490509404608 0.0 0.0 + 9 0.0000048611601 -0.0490510687993 0.0 0.0 + 10 0.0000024532918 -0.0490511344024 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001611289 -0.0490511997146 0.0 0.0 + 12 0.0000000543553 -0.0490512107957 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049051210795737 + CCSD total energy / hartree = -75.011608643840745 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 1.00147495362803 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3408665405730 0.5140211265574 13.98723 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0598327127294 0.4622073690302 12.57731 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0240851999525 0.4606964382577 12.53619 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0094988109684 0.4606233195370 12.53420 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0014975705028 0.4606062565648 12.53374 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0009510113672 0.4606035554062 12.53367 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0012552460306 0.4605999456310 12.53357 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0007914041966 0.4606003214614 12.53358 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000178210022 0.4606004209230 12.53358 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000008136892 0.4606003489917 12.53358 0.0 0.0 + + Iteration 11 using 11 trial vectors + 0.0000001984580 0.4606003501586 12.53358 0.0 0.0 + + Iteration 12 using 12 trial vectors + 0.0000000817460 0.4606003501961 12.53358 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.460600350196055 + / eV = 12.533578572983570 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) -0.9504522478 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1028352174 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1303934030 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1303934030 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1028352174 + step -1 energy -74.55100829 + gradient -0.380791 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + 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-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9629953038 7.53D-03 5.77D-03 0.5 + 2 -74.9629983542 2.48D-05 1.91D-05 0.5 + 3 -74.9629983543 4.48D-11 2.74D-11 0.5 + + + Final RHF results + ------------------ + + Total SCF energy = -74.962998354276 + One-electron energy = -122.350846960920 + Two-electron energy = 38.204980176793 + Nuclear repulsion energy = 9.182868429852 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2417 + 2 -1.2676 + 3 -0.6175 + 4 -0.4525 + 5 -0.3911 + 6 0.6040 + 7 0.7415 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.267643D+00 + MO Center= 4.3D-19, -6.8D-03, 7.2D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.833957 1 O s 1 -0.232842 1 O s + 7 0.160546 3 H s 6 0.156765 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.174662D-01 + MO Center= -1.7D-19, 2.2D-03, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606206 1 O py 6 0.444945 2 H s + 7 -0.445042 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.525435D-01 + MO Center= 1.9D-17, -3.1D-04, -1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776834 1 O pz 2 -0.536049 1 O s + 6 0.281345 2 H s 7 0.275037 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.910721D-01 + MO Center= -1.9D-17, -3.4D-03, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.040127D-01 + MO Center= -3.6D-20, 4.2D-02, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.881913 1 O s 6 -0.823773 2 H s + 7 -0.767580 3 H s 5 0.740877 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.414858D-01 + MO Center= -1.9D-21, -4.5D-02, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.989521 1 O py 7 0.871308 3 H s + 6 -0.802746 2 H s + + + center of mass + -------------- + x = 0.00000000 y = -0.00536121 z = -0.09746334 + + moments of inertia (a.u.) + ------------------ + 6.336026088902 0.000000000000 0.000000000000 + 0.000000000000 2.193899799168 -0.026358638298 + 0.000000000000 -0.026358638298 4.142126289734 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.37 2.00 1.83 4.54 + 2 H 1 0.82 0.82 + 3 H 1 0.82 0.82 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000512 0.000000 -0.045099 + 1 0 0 1 0.678037 0.000000 0.000524 + + 2 2 0 0 -4.531717 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.236366 0.000000 4.110153 + 2 0 1 1 -0.000246 0.000000 0.024267 + 2 0 0 2 -4.011394 0.000000 1.960954 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0889146955195 -0.0355706235820 0.0 0.0 + 2 0.0307738847440 -0.0450415300846 0.0 0.0 + 3 0.0118982878969 -0.0478901695423 0.0 0.0 + 4 0.0048867604299 -0.0488745663316 0.0 0.0 + 5 0.0021030277356 -0.0492450628098 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000649969764 -0.0495006597096 0.0 0.0 + 7 0.0000209552999 -0.0495002159555 0.0 0.0 + 8 0.0000100451743 -0.0495004674061 0.0 0.0 + 9 0.0000050186275 -0.0495005991645 0.0 0.0 + 10 0.0000025376293 -0.0495006668444 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001688303 -0.0495007347565 0.0 0.0 + 12 0.0000000572413 -0.0495007464258 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049500746425800 + CCSD total energy / hartree = -75.012499100701490 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 0.996084799330421 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3413900966601 0.5093273521245 13.85951 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0602670341297 0.4570147739690 12.43601 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0242556313118 0.4554763348834 12.39415 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0101315915340 0.4553997698749 12.39206 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0022737828745 0.4553789321398 12.39150 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0017175628081 0.4553711442134 12.39128 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0015488732668 0.4553639796103 12.39109 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0007880253274 0.4553645076713 12.39110 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000191267874 0.4553646117841 12.39111 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000013698004 0.4553645398419 12.39110 0.0 0.0 + + Iteration 11 using 11 trial vectors + 0.0000003317790 0.4553645430336 12.39110 0.0 0.0 + + Iteration 12 using 12 trial vectors + 0.0000001409245 0.4553645431276 12.39110 0.0 0.0 + + Iteration 13 using 13 trial vectors + 0.0000000649107 0.4553645430857 12.39110 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.455364543085687 + / eV = 12.391104951800138 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) 0.9495600006 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1034161770 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1307076910 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1307076910 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1034161770 + step 2 energy -74.55713456 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + 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-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9626600097 7.60D-03 5.79D-03 0.6 + 2 -74.9626631468 2.52D-05 1.92D-05 0.6 + 3 -74.9626631469 4.47D-11 3.24D-11 0.6 + + + Final RHF results + ------------------ + + Total SCF energy = -74.962663146869 + One-electron energy = -122.398453831279 + Two-electron energy = 38.224347582481 + Nuclear repulsion energy = 9.211443101929 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2418 + 2 -1.2695 + 3 -0.6185 + 4 -0.4536 + 5 -0.3915 + 6 0.6074 + 7 0.7441 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.269488D+00 + MO Center= 3.3D-19, 6.8D-03, 7.3D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.832826 1 O s 1 -0.232706 1 O s + 6 0.160693 2 H s 7 0.156907 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.185353D-01 + MO Center= 1.4D-19, -2.2D-03, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606730 1 O py 6 0.444992 2 H s + 7 -0.444942 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.535893D-01 + MO Center= 1.4D-17, 3.6D-04, -1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776575 1 O pz 2 -0.537859 1 O s + 7 0.280484 3 H s 6 0.274209 2 H s + + Vector 5 Occ=2.000000D+00 E=-3.914878D-01 + MO Center= -1.4D-17, 3.4D-03, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.074293D-01 + MO Center= -3.8D-20, -4.2D-02, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.886334 1 O s 7 -0.825953 3 H s + 6 -0.768989 2 H s 5 0.742626 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.441044D-01 + MO Center= 1.7D-21, 4.5D-02, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.990347 1 O py 6 -0.874576 2 H s + 7 0.805235 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00536121 z = -0.09758795 + + moments of inertia (a.u.) + ------------------ + 6.295923771883 0.000000000000 0.000000000000 + 0.000000000000 2.194790183377 0.026326772056 + 0.000000000000 0.026326772056 4.101133588506 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.37 2.00 1.83 4.54 + 2 H 1 0.81 0.81 + 3 H 1 0.82 0.82 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000494 0.000000 0.045099 + 1 0 0 1 0.680269 0.000000 -0.000524 + + 2 2 0 0 -4.529988 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.244108 0.000000 4.069478 + 2 0 1 1 0.000253 0.000000 -0.024240 + 2 0 0 2 -4.008331 0.000000 1.961750 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0886277774157 -0.0353748839114 0.0 0.0 + 2 0.0305934317508 -0.0447738171065 0.0 0.0 + 3 0.0117969884691 -0.0475937622502 0.0 0.0 + 4 0.0048315068543 -0.0485654236744 0.0 0.0 + 5 0.0020727830296 -0.0489300416568 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000640804290 -0.0491802386353 0.0 0.0 + 7 0.0000205642190 -0.0491797972917 0.0 0.0 + 8 0.0000098424259 -0.0491800442058 0.0 0.0 + 9 0.0000049117442 -0.0491801734649 0.0 0.0 + 10 0.0000024804612 -0.0491802396401 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001633993 -0.0491803056878 0.0 0.0 + 12 0.0000000551977 -0.0491803169406 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049180316940584 + CCSD total energy / hartree = -75.011843463809086 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 0.999917173084198 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3409890230500 0.5126230900742 13.94919 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0600208383630 0.4606593522696 12.53518 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0241978991113 0.4591350919048 12.49371 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0100621689357 0.4590587153781 12.49163 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0022947908298 0.4590377539535 12.49106 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0017638717266 0.4590295971410 12.49084 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0015562304055 0.4590223401205 12.49064 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0007953846599 0.4590228712928 12.49065 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000191561039 0.4590229767281 12.49066 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000013583204 0.4590229055719 12.49065 0.0 0.0 + + Iteration 11 using 11 trial vectors + 0.0000003344735 0.4590229086578 12.49065 0.0 0.0 + + Iteration 12 using 12 trial vectors + 0.0000001402019 0.4590229087587 12.49065 0.0 0.0 + + Iteration 13 using 13 trial vectors + 0.0000000643406 0.4590229087202 12.49065 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.459022908720211 + / eV = 12.490654188159805 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) 0.9500595319 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1027768415 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1302360443 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1302360443 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1027768415 + step -2 energy -74.55282056 + gradient -0.215700 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + 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-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9636115703 9.70D-03 8.27D-03 0.7 + 2 -74.9636237446 5.71D-05 3.54D-05 0.7 + 3 -74.9636237449 1.48D-09 1.10D-09 0.7 + 4 -74.9636237449 1.95D-12 1.40D-12 0.7 + + + Final RHF results + ------------------ + + Total SCF energy = -74.963623744903 + One-electron energy = -122.306343897301 + Two-electron energy = 38.182435450773 + Nuclear repulsion energy = 9.160284701624 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2431 + 2 -1.2672 + 3 -0.6149 + 4 -0.4541 + 5 -0.3915 + 6 0.6030 + 7 0.7361 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.267234D+00 + MO Center= -6.5D-21, -8.4D-05, 6.8D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834742 1 O s 1 -0.232883 1 O s + 6 0.158329 2 H s 7 0.158376 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.149100D-01 + MO Center= -4.6D-25, 2.6D-05, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.607213 1 O py 6 0.445612 2 H s + 7 -0.445615 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.540574D-01 + MO Center= -1.7D-19, -2.9D-06, -1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.773934 1 O pz 2 -0.537535 1 O s + 6 0.280078 2 H s 7 0.279998 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.914741D-01 + MO Center= 2.1D-19, -4.2D-05, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.030394D-01 + MO Center= -3.7D-20, 5.3D-04, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.876716 1 O s 6 -0.794067 2 H s + 7 -0.793354 3 H s 5 0.745529 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.360868D-01 + MO Center= -6.9D-25, -5.6D-04, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.986596 1 O py 6 -0.835288 2 H s + 7 0.836151 3 H s + + + center of mass + -------------- + x = 0.00000000 y = -0.00006627 z = -0.10431955 + + moments of inertia (a.u.) + ------------------ + 6.364577064517 0.000000000000 0.000000000000 + 0.000000000000 2.243145059415 -0.000328261993 + 0.000000000000 -0.000328261993 4.121432005103 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.36 2.00 1.83 4.53 + 2 H 1 0.82 0.82 + 3 H 1 0.82 0.82 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000007 0.000000 -0.000558 + 1 0 0 1 0.678627 0.000000 -0.057151 + + 2 2 0 0 -4.533861 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.253303 0.000000 4.089432 + 2 0 1 1 -0.000003 0.000000 0.000305 + 2 0 0 2 -4.011750 0.000000 2.005296 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0891599164061 -0.0358882565408 0.0 0.0 + 2 0.0309278294230 -0.0454397732922 0.0 0.0 + 3 0.0119830147438 -0.0483143600803 0.0 0.0 + 4 0.0049278849372 -0.0493094283049 0.0 0.0 + 5 0.0021215539692 -0.0496846252875 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000651015222 -0.0499439405077 0.0 0.0 + 7 0.0000208044329 -0.0499434948355 0.0 0.0 + 8 0.0000099517749 -0.0499437432673 0.0 0.0 + 9 0.0000049682719 -0.0499438723611 0.0 0.0 + 10 0.0000025110984 -0.0499439386711 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001693216 -0.0499440052010 0.0 0.0 + 12 0.0000000571873 -0.0499440170328 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049944017032844 + CCSD total energy / hartree = -75.013567761936145 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 0.995513470550324 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3408234800667 0.5082741302457 13.83085 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0601429317067 0.4558705671379 12.40487 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0242548285684 0.4543302543530 12.36296 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0093575705198 0.4542584354798 12.36101 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0010781931713 0.4542431850857 12.36059 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0002535938442 0.4542423586141 12.36057 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0000810200448 0.4542420223587 12.36056 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0000215546968 0.4542420228146 12.36056 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000131739369 0.4542420929995 12.36056 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000000189042 0.4542420370400 12.36056 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.454242037039987 + / eV = 12.360559995165957 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) 0.9494832164 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1041302666 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1317324418 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1317324418 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1041302666 + step 3 energy -74.55932572 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + 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-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9620751899 9.75D-03 8.33D-03 0.8 + 2 -74.9620875439 4.25D-05 2.79D-05 0.8 + 3 -74.9620875440 1.31D-09 9.67D-10 0.8 + 4 -74.9620875440 1.38D-12 8.31D-13 0.9 + + + Final RHF results + ------------------ + + Total SCF energy = -74.962087544032 + One-electron energy = -122.442506830236 + Two-electron energy = 38.246784783753 + Nuclear repulsion energy = 9.233634502450 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2404 + 2 -1.2698 + 3 -0.6211 + 4 -0.4521 + 5 -0.3911 + 6 0.6087 + 7 0.7491 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.269824D+00 + MO Center= -1.7D-22, 8.5D-05, 7.7D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.832099 1 O s 1 -0.232674 1 O s + 6 0.159129 2 H s 7 0.159082 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.211059D-01 + MO Center= 4.3D-25, -2.9D-05, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.605777 1 O py 6 0.444365 2 H s + 7 -0.444366 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.520554D-01 + MO Center= -4.1D-21, 5.3D-06, -1.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.779539 1 O pz 2 -0.536343 1 O s + 6 0.275444 2 H s 7 0.275520 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.910697D-01 + MO Center= 5.1D-21, 4.2D-05, -1.1D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.087449D-01 + MO Center= -9.1D-22, -5.1D-04, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.893450 1 O s 6 -0.800516 2 H s + 7 -0.801205 3 H s 5 0.739259 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.491090D-01 + MO Center= 6.4D-25, 5.5D-04, 2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.994752 1 O py 6 -0.842547 2 H s + 7 0.841702 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00006627 z = -0.09073174 + + moments of inertia (a.u.) + ------------------ + 6.267499348935 0.000000000000 0.000000000000 + 0.000000000000 2.146056760929 0.000323024097 + 0.000000000000 0.000323024097 4.121442588006 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.37 2.00 1.83 4.55 + 2 H 1 0.81 0.81 + 3 H 1 0.81 0.81 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000006 0.000000 0.000558 + 1 0 0 1 0.679559 0.000000 0.057151 + + 2 2 0 0 -4.527856 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.227110 0.000000 4.089443 + 2 0 1 1 0.000003 0.000000 -0.000294 + 2 0 0 2 -4.007966 0.000000 1.918516 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0883762668416 -0.0350607092568 0.0 0.0 + 2 0.0304353785526 -0.0443786177660 0.0 0.0 + 3 0.0117101524133 -0.0471721917119 0.0 0.0 + 4 0.0047893135485 -0.0481330037584 0.0 0.0 + 5 0.0020536783418 -0.0484928538572 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000638196697 -0.0487392800796 0.0 0.0 + 7 0.0000206005774 -0.0487388422110 0.0 0.0 + 8 0.0000098700620 -0.0487390917949 0.0 0.0 + 9 0.0000049252527 -0.0487392232996 0.0 0.0 + 10 0.0000024864288 -0.0487392905619 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001622333 -0.0487393575823 0.0 0.0 + 12 0.0000000550405 -0.0487393686395 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.048739368639510 + CCSD total energy / hartree = -75.010826912671860 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 1.00081460300847 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3416023620717 0.5140907370409 13.98913 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0598613338042 0.4622729353828 12.57909 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0239405398843 0.4607734491944 12.53829 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0092420638133 0.4607018384171 12.53634 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0010697040526 0.4606866929824 12.53593 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0002479595398 0.4606860777112 12.53591 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0000778658824 0.4606857825504 12.53590 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0000206064177 0.4606857849646 12.53590 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000118540216 0.4606858472009 12.53591 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000000167359 0.4606857973589 12.53590 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.460685797358874 + / eV = 12.535903709576665 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) 0.9507295277 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1029707668 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1302374869 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1302374869 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1029707668 + step -3 energy -74.55014112 + gradient -0.459230 + + + TCE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -0.221435 0.000000 -0.000091 0.375029 + 2 H 0.000000 1.429937 0.885740 0.000000 -0.309350 -0.187479 + 3 H 0.000000 -1.429937 0.885740 0.000000 0.309441 -0.187550 + + + + Deleting state for tce with suffix numg + ./h2o.movecs + + + Task times cpu: 0.9s wall: 0.9s + + + 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 16 61 + current total bytes 0 0 + maximum total bytes 80152 22510936 + maximum total K-bytes 81 22511 + maximum total M-bytes 1 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: 0.9s wall: 0.9s