HP-MPI licensed for ISV application. All connections between all procs tested: SUCCESS argument 1 = dplot_eomccsd.nw ============================== echo of input deck ============================== echo start n2 permanent_dir . scratch_dir . geometry n 0 0 0.53879155 n 0 0 -0.53879155 symmetry c1 end basis n library cc-pvdz end tce ccsd nroots 1 densmat n2.densmat end task tce energy dplot TITLE DENSITY LimitXYZ -3.0 3.0 10 -3.0 3.0 10 -3.0 3.0 10 spin total gaussian output dens_eomccsd.cube densmat n2.densmat end task dplot ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2010 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 = cu0login1 program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem date = Tue Nov 2 10:12:31 2010 compiled = Mon_Nov_01_15:59:31_2010 source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ nwchem branch = 6.0 input = dplot_eomccsd.nw prefix = n2. data base = ./n2.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 104857601 doubles = 800.0 Mbytes stack = 104857601 doubles = 800.0 Mbytes global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) total = 419430402 doubles = 3200.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! ------ auto-z ------ Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 0.53879155 2 n 7.0000 0.00000000 0.00000000 -0.53879155 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 24.0628172444 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 1.07758 XYZ format geometry ------------------- 2 geometry n 0.00000000 0.00000000 0.53879155 n 0.00000000 0.00000000 -0.53879155 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 n | 1 n | 2.03634 | 1.07758 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- n (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.04600000E+03 0.000700 1 S 1.35700000E+03 0.005389 1 S 3.09300000E+02 0.027406 1 S 8.77300000E+01 0.103207 1 S 2.85600000E+01 0.278723 1 S 1.02100000E+01 0.448540 1 S 3.83800000E+00 0.278238 1 S 7.46600000E-01 0.015440 2 S 9.04600000E+03 -0.000153 2 S 1.35700000E+03 -0.001208 2 S 3.09300000E+02 -0.005992 2 S 8.77300000E+01 -0.024544 2 S 2.85600000E+01 -0.067459 2 S 1.02100000E+01 -0.158078 2 S 3.83800000E+00 -0.121831 2 S 7.46600000E-01 0.549003 3 S 2.24800000E-01 1.000000 4 P 1.35500000E+01 0.039919 4 P 2.91700000E+00 0.217169 4 P 7.97300000E-01 0.510319 5 P 2.18500000E-01 1.000000 6 D 8.17000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- n cc-pvdz 6 15 3s2p1d NWChem SCF Module ----------------- ao basis = "ao basis" functions = 30 atoms = 2 closed shells = 7 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = atomic output vectors = ./n2.movecs use symmetry = F symmetry adapt = F Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- n cc-pvdz 6 15 3s2p1d Forming initial guess at 0.1s Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -108.60004629 Non-variational initial energy ------------------------------ Total energy = -109.181382 1-e energy = -194.796865 2-e energy = 61.552665 HOMO = -0.422231 LUMO = 0.043667 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 = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 5 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -108.9448513411 4.18D-01 1.88D-01 0.4 2 -108.9554437067 1.00D-01 4.86D-02 0.4 3 -108.9561229787 1.58D-03 9.45D-04 0.4 4 -108.9561231167 6.08D-06 4.21D-06 0.4 Final RHF results ------------------ Total SCF energy = -108.956123116655 One-electron energy = -195.085335620909 Two-electron energy = 62.066395259825 Nuclear repulsion energy = 24.062817244429 Time for solution = 0.2s Final eigenvalues ----------------- 1 1 -15.6814 2 -15.6775 3 -1.4865 4 -0.7680 5 -0.6285 6 -0.6172 7 -0.6172 8 0.1860 9 0.1860 10 0.5990 11 0.7980 12 0.8659 13 0.8659 14 0.8823 15 1.0554 16 1.0554 17 1.1346 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.567750D+01 MO Center= -1.2D-17, -6.0D-18, 1.1D-12, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708337 1 N s 16 -0.708337 2 N s Vector 3 Occ=2.000000D+00 E=-1.486456D+00 MO Center= -9.6D-17, -1.7D-16, 8.0D-16, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.331384 2 N s 2 0.331384 1 N s 6 -0.222268 1 N pz 21 0.222268 2 N pz 3 0.183742 1 N s 18 0.183742 2 N s Vector 4 Occ=2.000000D+00 E=-7.680312D-01 MO Center= 7.5D-16, 2.9D-16, -1.0D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.434583 2 N s 3 -0.434583 1 N s 17 0.324062 2 N s 2 -0.324062 1 N s 21 -0.220831 2 N pz 6 -0.220831 1 N pz Vector 5 Occ=2.000000D+00 E=-6.285062D-01 MO Center= 6.3D-15, -8.5D-16, 1.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.453089 1 N pz 21 -0.453089 2 N pz 3 0.345356 1 N s 18 0.345356 2 N s 24 -0.209617 2 N pz 9 0.209617 1 N pz Vector 6 Occ=2.000000D+00 E=-6.172011D-01 MO Center= -4.9D-15, 4.3D-15, -2.4D-15, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.321864 2 N px 4 0.321864 1 N px 20 -0.282372 2 N py 5 -0.282372 1 N py 22 0.189622 2 N px 7 0.189622 1 N px 23 -0.166357 2 N py 8 -0.166357 1 N py Vector 7 Occ=2.000000D+00 E=-6.172011D-01 MO Center= -2.5D-15, -3.2D-15, -1.8D-15, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.321864 2 N py 5 0.321864 1 N py 4 0.282372 1 N px 19 0.282372 2 N px 23 0.189622 2 N py 8 0.189622 1 N py 22 0.166357 2 N px 7 0.166357 1 N px Vector 8 Occ=0.000000D+00 E= 1.859870D-01 MO Center= -3.8D-16, 2.1D-16, 2.2D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.578734 1 N px 22 -0.578734 2 N px 23 0.385310 2 N py 8 -0.385310 1 N py 19 -0.353956 2 N px 4 0.353956 1 N px 5 -0.235657 1 N py 20 0.235657 2 N py Vector 9 Occ=0.000000D+00 E= 1.859870D-01 MO Center= -3.4D-16, -5.0D-16, 9.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.578734 2 N py 8 -0.578734 1 N py 7 -0.385310 1 N px 22 0.385310 2 N px 5 -0.353956 1 N py 20 0.353956 2 N py 19 0.235657 2 N px 4 -0.235657 1 N px Vector 10 Occ=0.000000D+00 E= 5.989657D-01 MO Center= 6.2D-18, -2.6D-17, 9.6D-14, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 4.049260 1 N s 18 -4.049260 2 N s 9 -2.679456 1 N pz 24 -2.679456 2 N pz 17 -0.176259 2 N s 2 0.176259 1 N s Vector 11 Occ=0.000000D+00 E= 7.980336D-01 MO Center= 2.3D-15, -1.0D-15, -1.6D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.871304 2 N pz 9 -0.871304 1 N pz 2 -0.522503 1 N s 17 -0.522503 2 N s 18 0.421146 2 N s 3 0.421146 1 N s 6 0.336772 1 N pz 21 -0.336772 2 N pz 1 -0.272862 1 N s 16 -0.272862 2 N s Vector 12 Occ=0.000000D+00 E= 8.659339D-01 MO Center= 4.4D-16, -2.1D-15, 9.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.620634 1 N py 20 0.620634 2 N py 8 -0.604593 1 N py 23 -0.604593 2 N py 14 -0.175695 1 N dyz 29 0.175695 2 N dyz Vector 13 Occ=0.000000D+00 E= 8.659339D-01 MO Center= 1.4D-15, 2.7D-16, 3.7D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.620634 1 N px 19 0.620634 2 N px 7 -0.604593 1 N px 22 -0.604593 2 N px 27 0.175695 2 N dxz 12 -0.175695 1 N dxz Vector 14 Occ=0.000000D+00 E= 8.822551D-01 MO Center= -3.3D-15, 2.5D-15, 1.3D-13, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.079925 1 N s 18 1.079925 2 N s 2 -0.709332 1 N s 17 -0.709332 2 N s 24 -0.447009 2 N pz 9 0.447009 1 N pz 6 -0.408309 1 N pz 21 0.408309 2 N pz 1 -0.324251 1 N s 16 -0.324251 2 N s Vector 15 Occ=0.000000D+00 E= 1.055369D+00 MO Center= 6.0D-16, 4.2D-16, -2.8D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.959935 2 N px 7 -0.959935 1 N px 8 -0.669666 1 N py 23 0.669666 2 N py 19 -0.602099 2 N px 4 0.602099 1 N px 20 -0.420034 2 N py 5 0.420034 1 N py Vector 16 Occ=0.000000D+00 E= 1.055369D+00 MO Center= 9.6D-17, -1.4D-16, -1.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.959935 2 N py 8 -0.959935 1 N py 22 -0.669666 2 N px 7 0.669666 1 N px 20 -0.602099 2 N py 5 0.602099 1 N py 19 0.420034 2 N px 4 -0.420034 1 N px Vector 17 Occ=0.000000D+00 E= 1.134646D+00 MO Center= -8.2D-16, 3.3D-16, -4.8D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.202794 1 N s 18 -2.202794 2 N s 21 -0.660920 2 N pz 6 -0.660920 1 N pz 9 -0.461433 1 N pz 24 -0.461433 2 N pz 30 0.380757 2 N dzz 15 -0.380757 1 N dzz 17 0.375824 2 N s 2 -0.375824 1 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 29.033037760134 0.000000000000 0.000000000000 0.000000000000 29.033037760134 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 2 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 14.000000 1 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 0.000000 0.000000 2 2 0 0 -7.496881 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 -7.496881 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.649493 0.000000 14.513336 Parallel integral file used 1 records with 0 large values 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 : 14 Alpha electrons : 7 Beta electrons : 7 No. of orbitals : 60 Alpha orbitals : 30 Beta orbitals : 30 Alpha frozen cores : 0 Beta frozen cores : 0 Alpha frozen virtuals : 0 Beta frozen virtuals : 0 Spin multiplicity : singlet Number of AO functions : 30 Number of AO shells : 12 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 : on I/O scheme : Global Array Library Memory Information ------------------ Available GA space size is 209714300 doubles Available MA space size is 209713547 doubles Maximum block size 76 doubles tile_dim = 23 Block Spin Irrep Size Offset Alpha ------------------------------------------------- 1 alpha a 7 doubles 0 1 2 beta a 7 doubles 7 1 3 alpha a 23 doubles 14 3 4 beta a 23 doubles 37 3 Global array virtual files algorithm will be used Parallel file system coherency ......... OK SCF dipole moments / hartree & Debye ------------------------------------ X 0.0000000 0.0000000 Y 0.0000000 0.0000000 Z 0.0000000 0.0000000 Total 0.0000000 0.0000000 ------------------------------------ Cpu & wall time / sec 0.0 0.0 X axis ( a symmetry) dipole file size = 900 dipole file name = ./n2.d1x Y axis ( a symmetry) dipole file size = 900 dipole file name = ./n2.d1y Z axis ( a symmetry) dipole file size = 900 dipole file name = ./n2.d1z #quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 5 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Fock matrix recomputed 1-e file size = 900 1-e file name = ./n2.f1 Cpu & wall time / sec 0.2 0.2 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 2140200 2-e (intermediate) file name = ./n2.v2i Cpu & wall time / sec 1.0 1.0 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 1356121 2-e file name = ./n2.v2 Cpu & wall time / sec 0.2 0.2 do_pt = F do_lam_pt = F do_cr_pt = F do_lcr_pt = F do_2t_pt = F T1-number-of-tasks 1 t1 file size = 161 t1 file name = ./n2.t1 t1 file handle = -998 T2-number-of-boxes 2 t2 file size = 51842 t2 file name = ./n2.t2 t2 file handle = -992 CCSD iterations ----------------------------------------------------------------- Iter Residuum Correlation Cpu Wall V2*C2 ----------------------------------------------------------------- 1 0.1545212495621 -0.3113644265730 0.2 0.2 0.0 2 0.0417703097727 -0.3051401663816 0.2 0.2 0.0 3 0.0152780478573 -0.3134841414514 0.2 0.2 0.0 4 0.0074069046487 -0.3137841754271 0.2 0.2 0.0 5 0.0036859159393 -0.3145246653096 0.2 0.2 0.0 MICROCYCLE DIIS UPDATE: 5 5 6 0.0006588513417 -0.3148717237609 0.2 0.2 0.0 7 0.0002210833388 -0.3149136406059 0.2 0.2 0.0 8 0.0001039815767 -0.3149138551845 0.2 0.2 0.0 9 0.0000527814215 -0.3149149290653 0.2 0.2 0.0 10 0.0000277933537 -0.3149159511800 0.2 0.2 0.0 MICROCYCLE DIIS UPDATE: 10 5 11 0.0000033504644 -0.3149176712877 0.2 0.2 0.0 12 0.0000011217496 -0.3149175034716 0.2 0.2 0.0 13 0.0000004519069 -0.3149176464252 0.2 0.2 0.0 14 0.0000002123784 -0.3149176537090 0.2 0.2 0.0 15 0.0000001000106 -0.3149176690610 0.2 0.2 0.0 MICROCYCLE DIIS UPDATE: 15 5 16 0.0000000179153 -0.3149176771894 0.2 0.2 0.0 ----------------------------------------------------------------- Iterations converged CCSD correlation energy / hartree = -0.314917677189428 CCSD total energy / hartree = -109.271040793844400 Singles contributions Doubles contributions CCSD Lambda iterations --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- 1 1.6042011181218 0.4 0.5 2 0.0425943249093 0.4 0.5 3 0.0026849927433 0.4 0.5 4 0.0004232720730 0.5 0.5 5 0.0000728675359 0.4 0.5 MICROCYCLE DIIS UPDATE: 5 5 6 0.0000091591094 0.4 0.5 7 0.0000012643201 0.4 0.5 8 0.0000002943174 0.4 0.5 9 0.0000000839443 0.4 0.5 --------------------------------------------- Iterations converged Singles contributions Doubles contributions CCSD dipole moments / hartree & Debye ------------------------------------ X 0.0000000 0.0000000 Y 0.0000000 0.0000000 Z 0.0000000 0.0000000 Total 0.0000000 0.0000000 ------------------------------------ Ground-state symmetry is a ========================================= Excited-state calculation ( a symmetry) ========================================= Dim. of EOMCC iter. space 500 x1 file size = 161 x2 file size = 51842 EOMCCSD SOLVER TYPE 1 No. of initial right vectors 4 EOM-CCSD right-hand side iterations -------------------------------------------------------------- Residuum Omega / hartree Omega / eV Cpu Wall -------------------------------------------------------------- Iteration 1 using 4 trial vectors 0.7165299505365 0.4786909536101 13.02585 1.1 1.1 Iteration 2 using 5 trial vectors 0.1126517706124 0.4025307132936 10.95342 0.3 0.3 Iteration 3 using 6 trial vectors 0.0383302611745 0.3973900004399 10.81354 0.3 0.3 Iteration 4 using 7 trial vectors 0.0090167325156 0.3970386956887 10.80398 0.3 0.3 Iteration 5 using 8 trial vectors 0.0021990844370 0.3970176439155 10.80340 0.3 0.3 Iteration 6 using 9 trial vectors 0.0006879937464 0.3970237641590 10.80357 0.3 0.3 Iteration 7 using 10 trial vectors 0.0001914998759 0.3970247275354 10.80360 0.3 0.3 Iteration 8 using 11 trial vectors 0.0000474748902 0.3970240914614 10.80358 0.3 0.3 Iteration 9 using 12 trial vectors 0.0000123185609 0.3970242544683 10.80358 0.3 0.3 Iteration 10 using 13 trial vectors 0.0000031375146 0.3970243048009 10.80359 0.3 0.3 Iteration 11 using 14 trial vectors 0.0000007401535 0.3970243049370 10.80359 0.3 0.3 Iteration 12 using 15 trial vectors 0.0000001564381 0.3970243051064 10.80359 0.3 0.3 Iteration 13 using 16 trial vectors 0.0000000327286 0.3970243051791 10.80359 0.3 0.3 -------------------------------------------------------------- Iterations converged largest EOMCCSD amplitudes: R1 and R2 Singles contributions 8a (alpha) --- 7a (alpha) -0.6756194129 9a (alpha) --- 6a (alpha) -0.6756194129 Doubles contributions No. of initial left vectors 4 EOM-CCSD left-hand side iterations -------------------------------------------------------------- Residuum Omega / hartree Omega / eV Cpu Wall -------------------------------------------------------------- Iteration 1 using 4 trial vectors 0.7688150685389 0.4786909536101 13.02585 1.8 1.9 Iteration 2 using 5 trial vectors 0.1118055628098 0.4031444516285 10.97012 0.5 0.5 Iteration 3 using 6 trial vectors 0.0375973843756 0.3975132757675 10.81689 0.5 0.5 Iteration 4 using 7 trial vectors 0.0088778603884 0.3970741937570 10.80494 0.5 0.5 Iteration 5 using 8 trial vectors 0.0023240370803 0.3970222720278 10.80353 0.5 0.5 Iteration 6 using 9 trial vectors 0.0007399499086 0.3970241344265 10.80358 0.5 0.5 Iteration 7 using 10 trial vectors 0.0002128340869 0.3970243294617 10.80359 0.5 0.5 Iteration 8 using 11 trial vectors 0.0000520110421 0.3970237208787 10.80357 0.6 0.6 Iteration 9 using 12 trial vectors 0.0000126688257 0.3970242451245 10.80358 0.6 0.6 Iteration 10 using 13 trial vectors 0.0000031362117 0.3970243148025 10.80359 0.6 0.6 Iteration 11 using 14 trial vectors 0.0000007466010 0.3970243069705 10.80359 0.6 0.6 Iteration 12 using 15 trial vectors 0.0000001634828 0.3970243055899 10.80359 0.6 0.6 Iteration 13 using 16 trial vectors 0.0000000329200 0.3970243052520 10.80359 0.6 0.6 -------------------------------------------------------------- Iterations converged Excited state root 1 Excitation energy / hartree = 0.397024305179114 / eV = 10.803585629556140 EOM-CCSD transition moments / hartree -------------------------------------------- X 0.0000000 Y 0.0000000 Z 0.0000000 Oscillator Strength 0.0000000 -------------------------------------------- EOM-CCSD dipole moments / hartree & Debye ------------------------------------ X 0.0000000 0.0000000 Y 0.0000000 0.0000000 Z 0.0000000 0.0000000 Total Singles contributions 8a (alpha) --- 7a (alpha) -0.6756194129 9a (alpha) --- 6a (alpha) -0.6756194129 Doubles contributions Parallel integral file used 1 records with 0 large values Task times cpu: 22.0s wall: 22.6s NWChem Input Module ------------------- trying scf trying dft File vec is ./n2.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -5.66918 5.66918 10 Y -5.66918 5.66918 10 Z -5.66918 5.66918 10 Total number of grid points = 1331 1-st set of MOs : ./n2.movecs 1-st One Particle Reduced Density Matrix :n2.densmat Output is written to : dens_eomccsd.cube Type of picture : CHARGE DENSITY Format used : Gaussian9x Cube Spin : TOTAL The density is computed using density matrices The density is computed on the specified grid max element 41.45324565087556 Aproximate Charge = 0.00 Task times cpu: 0.0s wall: 0.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 2613 2613 4.96e+04 5339 1.64e+04 0 0 0 number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 bytes total: 6.65e+09 1.18e+08 1.55e+09 0.00e+00 0.00e+00 0.00e+00 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 29200112 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 17 47 current total bytes 0 0 maximum total bytes 2633288 22509576 maximum total K-bytes 2634 22510 maximum total M-bytes 3 23 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. Total times cpu: 22.1s wall: 22.9s