************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:43:34 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.08964252 Isotope 1 1 : 0.00000000 0.00000000 -3.11035748 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.1103574821 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.808974 0.000000 1.000000 0.000000 IC 2.808974 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179915.89 MHz ( 6.001348 cm-1) @ Nuclear repulsion energy : 5.312500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.58643468 -4.03231449 -13.45035333 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254775 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884261 -10.683930 -8.072345 -2.413481 -0.667091 -0.326678 -0.222224 -0.184797 -0.021341 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:43:34 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.982027589 1.21D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004062 @ MULPOP H 0.08; Cl -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.041879169 2.45D-01 -5.99D-02 5 2 2 0 Virial theorem: -V/T = 1.999978 @ MULPOP H 0.18; Cl -0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.045901250 7.09D-02 -4.02D-03 5 2 2 0 Virial theorem: -V/T = 2.001150 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.046369281 1.82D-02 -4.68D-04 5 2 2 0 Virial theorem: -V/T = 2.000802 @ MULPOP H 0.20; Cl -0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.046437437 4.97D-03 -6.82D-05 5 2 2 0 Virial theorem: -V/T = 2.000830 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 6 -460.046442769 1.36D-03 -5.33D-06 5 2 2 0 Virial theorem: -V/T = 2.000835 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 7 -460.046443037 1.38D-04 -2.68D-07 5 2 2 0 Virial theorem: -V/T = 2.000838 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 8 -460.046443040 3.20D-05 -3.02D-09 5 2 2 0 Virial theorem: -V/T = 2.000838 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 9 -460.046443040 4.74D-06 -1.42D-10 5 2 2 0 Virial theorem: -V/T = 2.000838 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 10 -460.046443040 7.79D-07 -2.39D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.046443040431 7.79D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.86238520 -10.58016698 -8.04665696 -1.06696740 -0.53867327 0.02775229 0.30781742 0.36935126 0.49353445 0.66663305 0.77264005 1.29908266 1.46287025 1.77919082 1.91444818 2.23547174 2.24024594 2.38732765 2.78885366 3.40500061 4.08775426 4.32924613 4.68331643 4.82050428 5.54806888 2 B1 -8.04493510 -0.46686253 0.43512651 0.57209589 0.93516632 1.73419498 2.25641808 2.38527793 2.41614210 3.69932341 3.94624965 4.36128644 3 B2 -8.04493510 -0.46686253 0.43512651 0.57209589 0.93516632 1.73419498 2.25641808 2.38527793 2.41614210 3.69932341 3.94624965 4.36128644 4 A2 0.66663305 2.24024594 2.38732765 3.40500061 E(LUMO) : 0.02775229 au (symmetry 1) - E(HOMO) : -0.46686253 au (symmetry 2) ------------------------------------------ gap : 0.49461482 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.113 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.046443040431 @ Nuclear repulsion: 5.312500000000 @ Electronic energy: -465.358943040431 @ Final gradient norm: 0.000000778575 Date and time (Linux) : Thu Jan 16 08:43:34 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0000 -0.0003 0.1554 0.5516 0.6497 -0.0800 2 H :s -0.0000 -0.0003 0.0003 -0.0216 0.0003 -0.1875 1.7761 3 H :s -0.0000 -0.0004 -0.0000 -0.0435 -0.0654 0.8293 -1.5800 4 H :pz 0.0000 -0.0000 -0.0001 0.0044 0.0053 -0.0111 0.0056 5 H :pz -0.0000 -0.0003 0.0001 0.0133 0.0347 -0.0132 -0.0191 6 H :dxx 0.0000 0.0000 -0.0000 -0.0001 -0.0017 0.0094 -0.0732 7 H :dyy 0.0000 0.0000 -0.0000 -0.0001 -0.0017 0.0094 -0.0732 8 H :dzz -0.0000 -0.0001 -0.0000 0.0019 0.0011 0.0086 -0.0762 9 Cl :s 1.0000 0.0006 0.0002 -0.0014 0.0013 0.0078 -0.0055 10 Cl :s -0.0001 -0.9948 0.0042 -0.0132 0.0035 0.0451 -0.0547 11 Cl :s -0.0004 0.0118 -0.0017 0.9416 -0.1708 -0.1265 -0.0920 12 Cl :s 0.0000 -0.0046 -0.0011 0.0047 0.0013 0.0574 0.2148 13 Cl :s 0.0002 0.0023 0.0007 0.0074 -0.0964 -0.6960 -0.4010 14 Cl :pz -0.0000 0.0041 1.0063 -0.0016 0.0027 -0.1169 -0.0428 15 Cl :pz 0.0001 0.0017 0.0242 -0.0265 -0.7322 0.1678 0.0355 16 Cl :pz -0.0000 -0.0000 -0.0084 0.0067 0.0084 0.1698 0.0634 17 Cl :pz -0.0000 -0.0011 -0.0111 0.0070 0.0352 0.6086 0.0326 18 Cl :dxx 0.0001 -0.0012 0.0004 0.0014 -0.0067 -0.0015 0.0217 19 Cl :dyy 0.0001 -0.0012 0.0004 0.0014 -0.0067 -0.0015 0.0217 20 Cl :dzz 0.0001 -0.0017 0.0001 0.0044 0.0144 0.0221 0.0677 21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0025 0.0476 0.0954 22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0025 0.0476 0.0954 23 Cl :dzz 0.0000 -0.0016 0.0001 0.0052 0.0307 0.0769 0.2404 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0014 0.0033 0.0197 0.0076 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0014 0.0033 0.0197 0.0076 26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0006 -0.0031 0.0184 0.0076 Orbital 8 9 10 11 12 13 14 1 H :s 0.0877 -0.2265 -0.0000 -0.1999 -1.3572 0.7263 -4.8494 2 H :s -0.3787 -0.0924 0.0000 1.0474 0.7126 -0.4630 5.2364 3 H :s 0.6463 1.5489 0.0000 -0.2859 -0.7714 -0.3701 1.3509 4 H :pz -0.0023 -0.0280 -0.0000 0.0227 0.1115 -0.0250 -0.0315 5 H :pz -0.0757 0.1720 0.0000 -0.5077 -1.5495 0.3142 0.1753 6 H :dxx 0.0155 0.0085 -0.0045 -0.0434 -0.0721 0.0352 -0.3019 7 H :dyy 0.0155 0.0085 0.0045 -0.0434 -0.0721 0.0352 -0.3019 8 H :dzz 0.0129 -0.0049 -0.0000 -0.0398 -0.0645 0.0573 -0.3910 9 Cl :s 0.0198 0.0422 0.0000 0.0020 -0.0127 0.2235 -0.0050 10 Cl :s 0.0463 0.2443 0.0000 -0.0006 -0.0042 1.8700 -0.0452 11 Cl :s 0.3653 0.6184 0.0000 0.0432 0.2907 5.0286 -0.1548 12 Cl :s 1.3492 0.8251 -0.0000 0.2694 -0.8142 -2.4969 0.1970 13 Cl :s -5.8958 -4.6517 -0.0000 -0.9903 4.0468 4.1035 -0.7004 14 Cl :pz 0.4543 -1.2078 0.0000 -0.6569 0.0587 -0.4419 -2.6164 15 Cl :pz 1.8311 -4.7253 -0.0000 -2.4279 -0.1291 -1.2826 -8.2459 16 Cl :pz -0.6354 1.6852 -0.0000 0.9328 -0.1195 0.6999 4.0550 17 Cl :pz -1.1249 3.7787 0.0000 1.5020 -1.0723 0.5580 3.9632 18 Cl :dxx 0.2168 0.1005 -0.0822 0.0955 -0.1616 -0.4726 0.0471 19 Cl :dyy 0.2168 0.1005 0.0822 0.0955 -0.1616 -0.4726 0.0471 20 Cl :dzz 0.2125 0.1486 0.0000 -0.0715 -0.0735 -0.4501 -0.0294 21 Cl :dxx 0.9912 0.6323 -0.4463 0.3948 -0.8789 -1.7352 0.1639 22 Cl :dyy 0.9912 0.6323 0.4463 0.3948 -0.8789 -1.7352 0.1639 23 Cl :dzz 1.0093 0.6908 0.0000 -0.1748 -0.0704 -1.8827 0.0408 24 Cl :fxxz -0.0698 0.1779 0.0023 0.1127 -0.0298 0.0998 0.4345 25 Cl :fyyz -0.0698 0.1779 -0.0023 0.1127 -0.0298 0.0998 0.4345 26 Cl :fzzz -0.0735 0.1826 -0.0000 0.0921 -0.0132 0.0834 0.5333 Orbital 15 1 H :s -4.7033 2 H :s 5.8308 3 H :s 0.9268 4 H :pz -0.0517 5 H :pz 1.1010 6 H :dxx -0.3134 7 H :dyy -0.3134 8 H :dzz -0.3076 9 Cl :s 0.0420 10 Cl :s 0.3459 11 Cl :s 0.9107 12 Cl :s -0.5431 13 Cl :s 0.9059 14 Cl :pz 3.5736 15 Cl :pz 11.6048 16 Cl :pz -5.4485 17 Cl :pz -4.6953 18 Cl :dxx -0.0463 19 Cl :dyy -0.0463 20 Cl :dzz -0.1498 21 Cl :dxx -0.3195 22 Cl :dyy -0.3195 23 Cl :dzz -0.8660 24 Cl :fxxz -0.5838 25 Cl :fyyz -0.5838 26 Cl :fzzz -0.6325 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0016 0.0053 0.0438 -0.0818 0.0194 0.0053 2 H :px 0.0000 -0.0176 -0.0797 -0.5238 1.0039 -0.0344 0.1265 3 H :dxz 0.0000 -0.0027 0.0012 -0.0041 -0.0176 0.0175 0.0415 4 Cl :px 1.0057 0.0101 1.2763 -0.2019 0.1690 3.8555 0.0099 5 Cl :px 0.0171 -0.9416 5.0243 -0.7247 0.5787 12.1705 0.0259 6 Cl :px -0.0084 -0.0155 -1.7881 0.2837 -0.2353 -5.9543 -0.0143 7 Cl :px -0.0082 -0.0440 -3.3463 0.5979 -0.5924 -5.3740 -0.0494 8 Cl :dxz -0.0005 0.0017 0.0067 0.1314 0.1385 0.0108 -1.1571 9 Cl :dxz 0.0002 0.0078 0.0459 0.6519 0.6462 -0.0093 0.8684 10 Cl :fxxx -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569 11 Cl :fxyy -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569 12 Cl :fxzz -0.0012 -0.0053 -0.1987 0.0237 -0.0018 -0.7048 0.2239 Orbital 8 9 10 11 12 1 H :px -0.0267 -0.0000 0.6835 -1.0893 0.1024 2 H :px 0.2677 0.0000 -0.2423 0.8100 -0.0478 3 H :dxz -0.2634 0.0000 0.8270 0.5919 0.0323 4 Cl :px 0.2001 -0.0000 -0.2914 -0.2834 -3.0021 5 Cl :px 0.6885 -0.0000 -0.8553 -1.0724 -12.4097 6 Cl :px -0.2955 -0.0000 0.4833 0.4015 3.7931 7 Cl :px -0.3753 0.0000 0.3925 0.2865 5.0235 8 Cl :dxz -0.4410 0.0000 -0.1348 -0.1500 -0.0056 9 Cl :dxz 0.3462 -0.0000 0.2373 0.3465 0.0053 10 Cl :fxxx 0.0982 -0.2041 0.0857 0.1253 1.0708 11 Cl :fxyy 0.0982 0.6124 0.0857 0.1253 1.0708 12 Cl :fxzz -0.5861 -0.0000 -0.1844 -0.1024 1.0604 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0016 0.0053 0.0438 -0.0818 0.0194 0.0053 2 H :py 0.0000 -0.0176 -0.0797 -0.5238 1.0039 -0.0344 0.1265 3 H :dyz 0.0000 -0.0027 0.0012 -0.0041 -0.0176 0.0175 0.0415 4 Cl :py 1.0057 0.0101 1.2763 -0.2019 0.1690 3.8555 0.0099 5 Cl :py 0.0171 -0.9416 5.0243 -0.7247 0.5787 12.1705 0.0259 6 Cl :py -0.0084 -0.0155 -1.7881 0.2837 -0.2353 -5.9543 -0.0143 7 Cl :py -0.0082 -0.0440 -3.3463 0.5979 -0.5924 -5.3740 -0.0494 8 Cl :dyz -0.0005 0.0017 0.0067 0.1314 0.1385 0.0108 -1.1571 9 Cl :dyz 0.0002 0.0078 0.0459 0.6519 0.6462 -0.0093 0.8684 10 Cl :fxxy -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569 11 Cl :fyyy -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569 12 Cl :fyzz -0.0012 -0.0053 -0.1987 0.0237 -0.0018 -0.7048 0.2239 Orbital 8 9 10 11 12 1 H :py -0.0267 -0.0000 0.6835 -1.0893 0.1024 2 H :py 0.2677 0.0000 -0.2423 0.8100 -0.0478 3 H :dyz -0.2634 0.0000 0.8270 0.5919 0.0323 4 Cl :py 0.2001 0.0000 -0.2914 -0.2834 -3.0021 5 Cl :py 0.6885 0.0000 -0.8553 -1.0724 -12.4097 6 Cl :py -0.2955 -0.0000 0.4833 0.4015 3.7931 7 Cl :py -0.3753 -0.0000 0.3925 0.2865 5.0235 8 Cl :dyz -0.4410 0.0000 -0.1348 -0.1500 -0.0056 9 Cl :dyz 0.3462 -0.0000 0.2373 0.3465 0.0053 10 Cl :fxxy 0.0982 0.6124 0.0857 0.1253 1.0708 11 Cl :fyyy 0.0982 -0.2041 0.0857 0.1253 1.0708 12 Cl :fyzz -0.5861 -0.0000 -0.1844 -0.1024 1.0604 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0089 0.0423 -0.1022 0.9958 2 Cl :dxy 0.1645 -1.2335 -0.0277 0.0797 3 Cl :dxy 0.8926 0.8662 0.0293 -0.1025 4 Cl :fxyz -0.0046 -0.0147 0.9905 0.1420 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:43:34 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8624 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5802 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0467 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0449 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0449 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.2559797305631832 Iter. 1: Coupled cluster CC2 energy : -460.2559498285272070 Iter. 2: Coupled cluster CC2 energy : -460.2569795937888557 Iter. 3: Coupled cluster CC2 energy : -460.2571258626718986 Iter. 4: Coupled cluster CC2 energy : -460.2571232000620967 Iter. 5: Coupled cluster CC2 energy : -460.2571226569705232 Iter. 6: Coupled cluster CC2 energy : -460.2571232586913652 Iter. 7: Coupled cluster CC2 energy : -460.2571233015484040 Iter. 8: Coupled cluster CC2 energy : -460.2571232874673228 Iter. 9: Coupled cluster CC2 energy : -460.2571232893112665 CC2 energy converged to within 0.10D-07 is -460.257123289311 Final 2-norm of the CC vector function: 3.21146142D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0464430404 Total MP2 energy: -460.2559797306 Total CC2 energy: -460.2571232893 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3540089909 9.6330746664 2 0.5937002764 16.1554063275 3 0.5969280468 16.2432384261 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.903114298363960 @@ 1 2 -459.663423012882447 @@ 1 3 -459.660195242550856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0353 % Double Excitation Contribution : 2.9647 % ||T1||/||T2|| : 5.7210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.961142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.064992 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.035773 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.047583 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.035357 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5006 % Double Excitation Contribution : 3.4994 % ||T1||/||T2|| : 5.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.880912 | | 1 1 | 3 2 | 24 | | 0.271555 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.079310 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.042822 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.042959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3691 % Double Excitation Contribution : 2.6309 % ||T1||/||T2|| : 6.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.688231 | | 3 3 | 1 1 | 53 | | 0.688226 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.042174 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.042171 | | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.041294 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.041296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032440 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1876782021 5.1069836645 2 0.5445540209 14.8180686858 3 0.5475190026 14.8987499414 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.069445087235579 @@ 1 2 -459.712569268411926 @@ 1 3 -459.709604286733395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5356 % Double Excitation Contribution (+/-): 0.1220 % / 0.3424 % ||T1||/||T2|| : 14.6398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.958143 | | 1 1 | 2 2 | 23 | | 0.222467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015491 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.015155 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.015052 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.015052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2999 % Double Excitation Contribution (+/-): 0.1812 % / 0.5189 % ||T1||/||T2|| : 11.9092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | -0.207347 | | 1 1 | 2 2 | 23 | | 0.921223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.020270 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.016830 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.017753 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.017743 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.017742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3623 % Double Excitation Contribution (+/-): 0.2408 % / 0.3969 % ||T1||/||T2|| : 12.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.205969 | | 2 2 | 1 1 | 43 | | 0.667003 | | 3 3 | 1 1 | 53 | | 0.667051 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.018792 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.018803 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015972 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772432645 4.8230345685 2 0.4810395636 13.0897523862 3 0.5449469876 14.8287618549 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.079880024826480 @@ 2 2 -459.776083725678689 @@ 2 3 -459.712176301663362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2503 % Double Excitation Contribution : 4.7497 % ||T1||/||T2|| : 4.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.959529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.133910 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.050142 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.045005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0216 % Double Excitation Contribution : 4.9784 % ||T1||/||T2|| : 4.3688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.940529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.130806 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.055899 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.075095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.194958 Printed all double excitations greater than 0.044625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5284 % Double Excitation Contribution : 3.4716 % ||T1||/||T2|| : 5.2731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.963897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.039487 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.046902 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.068388 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.037384 | | 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.041469 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048933 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.037384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196498 Printed all double excitations greater than 0.037264 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1576748861 4.2905519051 2 0.4659060626 12.6779488756 3 0.5277967867 14.3620811476 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.099448403243400 @@ 2 2 -459.791217226696460 @@ 2 3 -459.729326502614242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8466 % Double Excitation Contribution (+/-): 0.2084 % / 0.9450 % ||T1||/||T2|| : 9.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.972034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.055602 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.023641 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5171 % Double Excitation Contribution (+/-): 0.4616 % / 1.0213 % ||T1||/||T2|| : 8.1507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.916914 | | 1 2 | 3 1 | 23 | | 0.304405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.049245 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.059433 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026367 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8229 % Double Excitation Contribution (+/-): 0.3546 % / 0.8226 % ||T1||/||T2|| : 9.1625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.273839 | | 1 2 | 3 1 | 23 | | 0.943775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.023600 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.030777 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.029956 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025976 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021699 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772432645 4.8230345685 2 0.4810395636 13.0897523862 3 0.5449469876 14.8287618549 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.079880024826480 @@ 3 2 -459.776083725678689 @@ 3 3 -459.712176301663362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2503 % Double Excitation Contribution : 4.7497 % ||T1||/||T2|| : 4.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.959529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.045005 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.133910 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.050142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0216 % Double Excitation Contribution : 4.9784 % ||T1||/||T2|| : 4.3688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.940529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.055899 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.130806 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.075095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.194958 Printed all double excitations greater than 0.044625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5284 % Double Excitation Contribution : 3.4716 % ||T1||/||T2|| : 5.2731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.963897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.041469 | | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.037384 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.039487 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.046902 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048933 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.068388 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.037384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196498 Printed all double excitations greater than 0.037264 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1576748861 4.2905519051 2 0.4659060626 12.6779488756 3 0.5277967867 14.3620811476 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.099448403243400 @@ 3 2 -459.791217226696460 @@ 3 3 -459.729326502614242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8466 % Double Excitation Contribution (+/-): 0.2084 % / 0.9450 % ||T1||/||T2|| : 9.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.972034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025623 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.055602 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.023641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5171 % Double Excitation Contribution (+/-): 0.4616 % / 1.0213 % ||T1||/||T2|| : 8.1507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.916914 | | 1 3 | 3 1 | 27 | | 0.304405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026367 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.049245 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.059433 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8229 % Double Excitation Contribution (+/-): 0.3546 % / 0.8226 % ||T1||/||T2|| : 9.1625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.273839 | | 1 3 | 3 1 | 27 | | 0.943775 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.023600 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.030777 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.029956 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023708 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021699 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5969275012 16.2432235808 2 0.5985540759 16.2874849308 3 0.6554659652 17.8361362156 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.660195788104375 @@ 4 2 -459.658569213372232 @@ 4 3 -459.601657324112125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9608 % Double Excitation Contribution : 3.0392 % ||T1||/||T2|| : 5.6483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686785 | | 3 2 | 1 1 | 9 | | 0.686785 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044545 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.042102 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.037874 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.042102 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.037874 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0732 % Double Excitation Contribution : 2.9268 % ||T1||/||T2|| : 5.7591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.681917 | | 3 2 | 1 1 | 9 | | -0.681917 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.035753 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.042166 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.035753 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.042166 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.035753 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.035753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1497 % Double Excitation Contribution : 2.8503 % ||T1||/||T2|| : 5.8382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.678104 | | 3 2 | 2 1 | 10 | | 0.678104 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.034263 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5763834411 15.6841912688 2 0.6006138312 16.3435337226 3 0.6283694446 17.0988023827 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.680739848182895 @@ 4 2 -459.656509458110122 @@ 4 3 -459.628753844716414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1603 % Double Excitation Contribution (+/-): 0.2344 % / 0.6053 % ||T1||/||T2|| : 10.8667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687068 | | 3 2 | 1 1 | 9 | | 0.687068 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.020466 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.020466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0299 % Double Excitation Contribution (+/-): 0.2457 % / 0.7244 % ||T1||/||T2|| : 10.1038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690503 | | 3 2 | 1 1 | 9 | | -0.690503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021532 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.021348 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.021348 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2221 % Double Excitation Contribution (+/-): 0.2153 % / 0.5627 % ||T1||/||T2|| : 11.2937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.678422 | | 3 2 | 2 1 | 10 | | -0.678422 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.018105 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.018105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017640 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2571232893112665 Iter. 1: Coupled cluster CCSD energy : -460.2721449871900745 Iter. 2: Coupled cluster CCSD energy : -460.2784238051107764 Iter. 3: Coupled cluster CCSD energy : -460.2783532878717097 Iter. 4: Coupled cluster CCSD energy : -460.2784180928233582 Iter. 5: Coupled cluster CCSD energy : -460.2784205033843250 Iter. 6: Coupled cluster CCSD energy : -460.2784212649443703 Iter. 7: Coupled cluster CCSD energy : -460.2784217687180330 Iter. 8: Coupled cluster CCSD energy : -460.2784219068805101 Iter. 9: Coupled cluster CCSD energy : -460.2784217986439899 Iter. 10: Coupled cluster CCSD energy : -460.2784217671867850 Iter. 11: Coupled cluster CCSD energy : -460.2784217630583612 CCSD energy converged to within 0.10D-07 is -460.278421763058 Final 2-norm of the CC vector function: 5.13475413D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0464430404 Total RSTAR energy: -460.2571232893 Total CCSD energy: -460.2784217631 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3518995982 9.5756751687 2 0.5758668085 15.6701329788 3 0.5903000791 16.0628822516 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.926522164904156 @@ 1 2 -459.702554954595655 @@ 1 3 -459.688121683957320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3956 % Double Excitation Contribution : 5.6044 % ||T1||/||T2|| : 4.1040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.944155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.130313 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.057960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.194315 Printed all double excitations greater than 0.047347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8249 % Double Excitation Contribution : 34.1751 % ||T1||/||T2|| : 1.3878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.565731 | | 1 1 | 2 2 | 23 | | 0.463917 | | 2 2 | 2 1 | 44 | | -0.171253 | | 3 3 | 2 1 | 54 | | -0.171253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.311104 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.241435 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.168897 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.168897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8978 Printed all single excitations greater than 0.162265 Printed all double excitations greater than 0.116919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5464 % Double Excitation Contribution : 17.4536 % ||T1||/||T2|| : 2.1747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.501459 | | 1 1 | 2 2 | 23 | | 0.609274 | | 1 1 | 3 2 | 24 | | 0.267836 | | 2 2 | 1 1 | 43 | | -0.224253 | | 3 3 | 1 1 | 53 | | -0.224253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.135921 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.101845 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.103763 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.124774 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.124774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.181710 Printed all double excitations greater than 0.083555 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1880114834 5.1160527107 2 0.5433842493 14.7862375826 3 0.5446903368 14.8217780315 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.090410279656737 @@ 1 2 -459.735037513712541 @@ 1 3 -459.733731426208863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3569 % Double Excitation Contribution (+/-): 0.1290 % / 0.5141 % ||T1||/||T2|| : 12.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.956900 | | 1 1 | 2 2 | 23 | | 0.224008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.017746 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018976 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.016270 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017670 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8897 % Double Excitation Contribution (+/-): 0.1642 % / 0.9461 % ||T1||/||T2|| : 9.4377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | -0.204997 | | 1 1 | 2 2 | 23 | | 0.894236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.026136 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.021254 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.022486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0209 % Double Excitation Contribution (+/-): 0.2627 % / 0.7164 % ||T1||/||T2|| : 10.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.279079 | | 2 2 | 1 1 | 43 | | 0.646212 | | 3 3 | 1 1 | 53 | | 0.646238 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023100 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023101 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.025051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019790 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1691015574 4.6014874487 2 0.4792719652 13.0416535863 3 0.5416117663 14.7380058652 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.109320205664574 @@ 2 2 -459.799149797851840 @@ 2 3 -459.736809996767249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4125 % Double Excitation Contribution : 9.5875 % ||T1||/||T2|| : 3.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.932387 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.222233 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.076499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190171 Printed all double excitations greater than 0.061927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4930 % Double Excitation Contribution : 7.5070 % ||T1||/||T2|| : 3.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.911101 | | 1 2 | 3 1 | 23 | | 0.228813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.070215 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.065931 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.155196 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1045 % Double Excitation Contribution : 4.8955 % ||T1||/||T2|| : 4.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.206502 | | 1 2 | 3 1 | 23 | | 0.946031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.061310 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.051115 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.078706 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.050455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044251 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531418061 4.1672005257 2 0.4637817556 12.6201435406 3 0.5258117141 14.3080645732 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.125279956911299 @@ 2 2 -459.814640007480989 @@ 2 3 -459.752610049005000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8610 % Double Excitation Contribution (+/-): 0.1529 % / 1.9861 % ||T1||/||T2|| : 6.7640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.097500 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.038187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7676 % Double Excitation Contribution (+/-): 0.3796 % / 1.8527 % ||T1||/||T2|| : 6.6178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.889562 | | 1 2 | 3 1 | 23 | | 0.357174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.054455 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.042238 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.078245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197755 Printed all double excitations greater than 0.029882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3559 % Double Excitation Contribution (+/-): 0.2563 % / 1.3878 % ||T1||/||T2|| : 7.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.329140 | | 1 2 | 3 1 | 23 | | 0.918174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.058307 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.030254 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025645 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1691015574 4.6014874487 2 0.4792719652 13.0416535863 3 0.5416117663 14.7380058652 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.109320205664574 @@ 3 2 -459.799149797851840 @@ 3 3 -459.736809996767249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4125 % Double Excitation Contribution : 9.5875 % ||T1||/||T2|| : 3.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.932387 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.222233 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.076499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190171 Printed all double excitations greater than 0.061927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4930 % Double Excitation Contribution : 7.5070 % ||T1||/||T2|| : 3.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.911101 | | 1 3 | 3 1 | 27 | | 0.228813 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.070215 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.065931 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.155196 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1045 % Double Excitation Contribution : 4.8955 % ||T1||/||T2|| : 4.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.206502 | | 1 3 | 3 1 | 27 | | 0.946031 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.061310 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.051115 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.050455 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.078706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044251 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531418061 4.1672005257 2 0.4637817556 12.6201435406 3 0.5258117141 14.3080645732 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.125279956911299 @@ 3 2 -459.814640007480989 @@ 3 3 -459.752610049005000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8610 % Double Excitation Contribution (+/-): 0.1529 % / 1.9861 % ||T1||/||T2|| : 6.7640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965303 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.097500 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.038187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7676 % Double Excitation Contribution (+/-): 0.3796 % / 1.8527 % ||T1||/||T2|| : 6.6178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.889562 | | 1 3 | 3 1 | 27 | | 0.357174 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.054455 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.042238 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.078245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197755 Printed all double excitations greater than 0.029882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3559 % Double Excitation Contribution (+/-): 0.2563 % / 1.3878 % ||T1||/||T2|| : 7.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.329140 | | 1 3 | 3 1 | 27 | | 0.918174 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.058307 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.030254 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025645 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5913132409 16.0904517878 2 0.5925477527 16.1240445613 3 0.6427198638 17.4892971524 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.687108522112453 @@ 4 2 -459.685874010363648 @@ 4 3 -459.635701899290837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0856 % Double Excitation Contribution : 4.9144 % ||T1||/||T2|| : 4.3987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.681034 | | 3 2 | 1 1 | 9 | | 0.681034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.054980 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.050780 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.050780 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.054980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195024 Printed all double excitations greater than 0.044337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4362 % Double Excitation Contribution : 4.5638 % ||T1||/||T2|| : 4.5729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.676691 | | 3 2 | 1 1 | 9 | | -0.676691 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.052163 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.052163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195383 Printed all double excitations greater than 0.042726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8476 % Double Excitation Contribution : 68.1524 % ||T1||/||T2|| : 0.6836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.396077 | | 3 2 | 2 1 | 10 | | 0.396077 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.747332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.112867 Printed all double excitations greater than 0.165109 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5725455646 15.5797573358 2 0.5905921919 16.0708310454 3 0.5986555346 16.2902457604 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.705876198466115 @@ 4 2 -459.687829571150473 @@ 4 3 -459.679766228494486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8546 % Double Excitation Contribution (+/-): 0.2017 % / 0.9437 % ||T1||/||T2|| : 9.2900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686819 | | 3 2 | 1 1 | 9 | | 0.686819 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.026992 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.026992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3631 % Double Excitation Contribution (+/-): 0.2096 % / 11.4273 % ||T1||/||T2|| : 2.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.661040 | | 3 2 | 1 1 | 9 | | -0.661040 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.294978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.188003 Printed all double excitations greater than 0.068226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2915 % Double Excitation Contribution (+/-): 0.2543 % / 13.4542 % ||T1||/||T2|| : 2.5089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.627139 | | 2 3 | 2 1 | 20 | | 0.191797 | | 3 2 | 1 1 | 9 | | -0.627139 | | 3 2 | 2 1 | 10 | | -0.191797 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.324726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.185786 Printed all double excitations greater than 0.074050 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2784217630583612 Iter. 1: Coupled cluster CC3 energy : -460.2869092998067231 Iter. 2: Coupled cluster CC3 energy : -460.2873500261581512 Iter. 3: Coupled cluster CC3 energy : -460.2876205908781344 Iter. 4: Coupled cluster CC3 energy : -460.2876403981892963 Iter. 5: Coupled cluster CC3 energy : -460.2876361761567523 Iter. 6: Coupled cluster CC3 energy : -460.2876359986090620 Iter. 7: Coupled cluster CC3 energy : -460.2876358439464184 Iter. 8: Coupled cluster CC3 energy : -460.2876356453973585 Iter. 9: Coupled cluster CC3 energy : -460.2876356343938937 Iter. 10: Coupled cluster CC3 energy : -460.2876356302887189 CC3 energy converged to within 0.10D-07 is -460.287635630289 Final 2-norm of the CC vector function: 4.31160663D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0464430404 Total RSTAR energy: -460.2784217631 Total CC3 energy: -460.2876356303 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.590300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3465605477 9.4303922155 2 0.5331291243 14.5071814356 3 0.5829257343 15.8622161216 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.941075082587133 @@ 1 2 -459.754506505961501 @@ 1 3 -459.704709896001020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2504 % Double Excitation Contribution : 6.7496 % ||T1||/||T2|| : 3.7169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.939994 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.153035 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.057086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6094 % Double Excitation Contribution : 61.3906 % ||T1||/||T2|| : 0.7930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.509384 | | 1 1 | 1 2 | 22 | | -0.147504 | | 1 1 | 2 2 | 23 | | 0.201053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.382871 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.219605 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.347114 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.347114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8703 Printed all single excitations greater than 0.124273 Printed all double excitations greater than 0.156704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3912 % Double Excitation Contribution : 13.6088 % ||T1||/||T2|| : 2.5196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.188253 | | 1 1 | 2 2 | 23 | | 0.808239 | | 1 1 | 3 2 | 24 | | 0.292074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.088110 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.086316 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.136539 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.077134 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.109913 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.109913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9154 Printed all single excitations greater than 0.185894 Printed all double excitations greater than 0.073780 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.582926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346586 9.431083 2 0.533339 14.512902 3 0.582955 15.863019 Converged root to diff. -0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.704680380805371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2528 % Double Excitation Contribution : 6.7472 % ||T1||/||T2|| : 3.7177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.940007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.152981 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.057097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193135 Printed all double excitations greater than 0.051951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7046 % Double Excitation Contribution : 61.2954 % ||T1||/||T2|| : 0.7946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.509960 | | 1 1 | 1 2 | 22 | | -0.147468 | | 1 1 | 2 2 | 23 | | 0.201533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.382810 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.219822 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.346394 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.346394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8702 Printed all single excitations greater than 0.124426 Printed all double excitations greater than 0.156583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4013 % Double Excitation Contribution : 13.5987 % ||T1||/||T2|| : 2.5206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.188962 | | 1 1 | 2 2 | 23 | | 0.808070 | | 1 1 | 3 2 | 24 | | 0.292053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.088225 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.085874 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.136170 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.077081 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.109900 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.109900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.185905 Printed all double excitations greater than 0.073753 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.533339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346773 9.436166 2 0.534695 14.549801 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346769 9.436052 2 0.534662 14.548905 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.752973192680429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2777 % Double Excitation Contribution : 6.7223 % ||T1||/||T2|| : 3.7250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.940099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.152544 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.057135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193161 Printed all double excitations greater than 0.051855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3409 % Double Excitation Contribution : 60.6591 % ||T1||/||T2|| : 0.8053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.513945 | | 1 1 | 1 2 | 22 | | -0.147348 | | 1 1 | 2 2 | 23 | | 0.204493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.382480 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.221127 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.341538 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.341538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8696 Printed all single excitations greater than 0.125445 Printed all double excitations greater than 0.155768 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347411 9.453524 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347409 9.453478 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.940226693854470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3641 % Double Excitation Contribution : 6.6359 % ||T1||/||T2|| : 3.7510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.940425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.150866 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.057299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.193250 Printed all double excitations greater than 0.051520 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.544690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1891767807 5.1477620642 2 0.5417140600 14.7407894194 3 0.5434709762 14.7885975410 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.098458849551776 @@ 1 2 -459.745921570260293 @@ 1 3 -459.744164654065059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2723 % Double Excitation Contribution (+/-): 0.1462 % / 0.5815 % ||T1||/||T2|| : 11.6798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.956984 | | 1 1 | 2 2 | 23 | | 0.222981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020021 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.020730 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017280 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019137 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5091 % Double Excitation Contribution (+/-): 0.2041 % / 1.2868 % ||T1||/||T2|| : 8.1286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.241649 | | 1 1 | 2 2 | 23 | | 0.885920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.029952 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.031310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7115 % Double Excitation Contribution (+/-): 0.3144 % / 0.9740 % ||T1||/||T2|| : 8.7528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.212935 | | 2 2 | 1 1 | 43 | | 0.668442 | | 3 3 | 1 1 | 53 | | 0.668429 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.033095 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.033094 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022702 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189177 5.147766 2 0.541715 14.740810 3 0.543470 14.788574 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.744165521046966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2723 % Double Excitation Contribution (+/-): 0.1462 % / 0.5815 % ||T1||/||T2|| : 11.6798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.956984 | | 1 1 | 2 2 | 23 | | 0.222981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020021 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.020730 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017280 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019137 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5091 % Double Excitation Contribution (+/-): 0.2041 % / 1.2868 % ||T1||/||T2|| : 8.1286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.241655 | | 1 1 | 2 2 | 23 | | 0.885919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.029952 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.031310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7115 % Double Excitation Contribution (+/-): 0.3144 % / 0.9741 % ||T1||/||T2|| : 8.7526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.212985 | | 2 2 | 1 1 | 43 | | 0.668425 | | 3 3 | 1 1 | 53 | | 0.668412 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.033091 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.033090 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022703 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189177 5.147771 2 0.541716 14.740840 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.745919725848580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2723 % Double Excitation Contribution (+/-): 0.1462 % / 0.5815 % ||T1||/||T2|| : 11.6798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.956984 | | 1 1 | 2 2 | 23 | | 0.222981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020021 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.020730 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017280 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019137 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5091 % Double Excitation Contribution (+/-): 0.2041 % / 1.2868 % ||T1||/||T2|| : 8.1286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.241655 | | 1 1 | 2 2 | 23 | | 0.885918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.029952 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.031310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024420 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189426 5.154535 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189426 5.154534 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.098209983595268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2828 % Double Excitation Contribution (+/-): 0.1440 % / 0.5733 % ||T1||/||T2|| : 11.7653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.956982 | | 1 1 | 2 2 | 23 | | 0.223112 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.019678 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.020512 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017191 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018984 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016938 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.541612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1614278489 4.3926752174 2 0.4745229085 12.9124251794 3 0.5380327646 14.6406162749 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.126207781434289 @@ 2 2 -459.813112721797495 @@ 2 3 -459.749602865696318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5755 % Double Excitation Contribution : 12.4245 % ||T1||/||T2|| : 2.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.916610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.265639 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.086097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.187164 Printed all double excitations greater than 0.070497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2966 % Double Excitation Contribution : 10.7034 % ||T1||/||T2|| : 2.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.893976 | | 1 2 | 3 1 | 23 | | 0.215678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.107155 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.074213 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.200512 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.188994 Printed all double excitations greater than 0.065432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1132 % Double Excitation Contribution : 10.8868 % ||T1||/||T2|| : 2.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.226425 | | 1 2 | 3 1 | 23 | | 0.907402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.241399 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.082919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.188800 Printed all double excitations greater than 0.065990 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161442 4.393050 2 0.474521 12.912367 3 0.538041 14.640838 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.749594700259308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5761 % Double Excitation Contribution : 12.4239 % ||T1||/||T2|| : 2.6550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.916616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.265631 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.086094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.187164 Printed all double excitations greater than 0.070495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2964 % Double Excitation Contribution : 10.7036 % ||T1||/||T2|| : 2.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.893992 | | 1 2 | 3 1 | 23 | | 0.215635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.107153 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.074216 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.200516 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.188994 Printed all double excitations greater than 0.065433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1126 % Double Excitation Contribution : 10.8874 % ||T1||/||T2|| : 2.8609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.226317 | | 1 2 | 3 1 | 23 | | 0.907427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.241414 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.082922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.188799 Printed all double excitations greater than 0.065992 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161704 4.400182 2 0.474641 12.915647 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161703 4.400170 2 0.474641 12.915649 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.812994251820385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6731 % Double Excitation Contribution : 12.3269 % ||T1||/||T2|| : 2.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.917170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.264180 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.085835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.187268 Printed all double excitations greater than 0.070219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4237 % Double Excitation Contribution : 10.5763 % ||T1||/||T2|| : 2.9078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.894777 | | 1 2 | 3 1 | 23 | | 0.215826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.105860 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.074151 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.198718 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.189128 Printed all double excitations greater than 0.065043 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162855 4.431507 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162851 4.431411 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.124784259776163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0475 % Double Excitation Contribution : 11.9525 % ||T1||/||T2|| : 2.7141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.919301 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.258565 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.084803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.187667 Printed all double excitations greater than 0.069145 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.525812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1477872387 4.0214953344 2 0.4589131901 12.4876631336 3 0.5065789642 13.7847148283 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.139848391557450 @@ 2 2 -459.828722440233946 @@ 2 3 -459.781056666059726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2189 % Double Excitation Contribution (+/-): 0.1816 % / 2.5995 % ||T1||/||T2|| : 5.9125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.961331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.117970 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.043177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197199 Printed all double excitations greater than 0.033353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4928 % Double Excitation Contribution (+/-): 0.6986 % / 3.8085 % ||T1||/||T2|| : 4.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.199949 | | 1 2 | 2 1 | 22 | | 0.874421 | | 1 2 | 3 1 | 23 | | 0.353638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.118069 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.064075 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.107602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1438 % Double Excitation Contribution (+/-): 0.8526 % / 47.0036 % ||T1||/||T2|| : 1.0438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.218328 | | 1 2 | 2 1 | 22 | | -0.503366 | | 1 2 | 3 1 | 23 | | 0.272653 | | 1 2 | 4 1 | 24 | | -0.160098 | | 1 2 | 6 1 | 26 | | 0.318767 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.645216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.144421 Printed all double excitations greater than 0.138356 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147848 4.023156 2 0.458963 12.489031 3 0.507038 13.797192 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147848 4.023144 2 0.458964 12.489049 3 0.507030 13.796976 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.780606077748587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2257 % Double Excitation Contribution (+/-): 0.1813 % / 2.5930 % ||T1||/||T2|| : 5.9199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.961379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.117752 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.043140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197206 Printed all double excitations greater than 0.033312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5350 % Double Excitation Contribution (+/-): 0.6934 % / 3.7716 % ||T1||/||T2|| : 4.6256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.199336 | | 1 2 | 2 1 | 22 | | 0.874798 | | 1 2 | 3 1 | 23 | | 0.353522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.117017 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.063764 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.107243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.3753 % Double Excitation Contribution (+/-): 0.8499 % / 46.7749 % ||T1||/||T2|| : 1.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.217620 | | 1 2 | 2 1 | 22 | | -0.501095 | | 1 2 | 3 1 | 23 | | 0.281447 | | 1 2 | 4 1 | 24 | | -0.160377 | | 1 2 | 6 1 | 26 | | 0.318482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.643545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.144742 Printed all double excitations greater than 0.138021 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147993 4.027099 2 0.459087 12.492396 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147993 4.027098 2 0.459087 12.492403 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.828548240631221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2422 % Double Excitation Contribution (+/-): 0.1806 % / 2.5772 % ||T1||/||T2|| : 5.9381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.961494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.117239 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.043044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197223 Printed all double excitations greater than 0.033213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6331 % Double Excitation Contribution (+/-): 0.6809 % / 3.6860 % ||T1||/||T2|| : 4.6797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.197867 | | 1 2 | 2 1 | 22 | | 0.875576 | | 1 2 | 3 1 | 23 | | 0.353425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.114596 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.063020 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.106345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041794 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148863 4.050766 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148863 4.050756 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.138773076743519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3310 % Double Excitation Contribution (+/-): 0.1767 % / 2.4923 % ||T1||/||T2|| : 6.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.962083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.114465 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.042489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.032674 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.541612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1614278489 4.3926752174 2 0.4745229085 12.9124251794 3 0.5380327646 14.6406162749 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.126207781434289 @@ 3 2 -459.813112721797495 @@ 3 3 -459.749602865696318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5755 % Double Excitation Contribution : 12.4245 % ||T1||/||T2|| : 2.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.916610 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.265639 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.086097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.187164 Printed all double excitations greater than 0.070497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2966 % Double Excitation Contribution : 10.7034 % ||T1||/||T2|| : 2.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.893976 | | 1 3 | 3 1 | 27 | | 0.215678 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.107155 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.074213 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.200512 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.188994 Printed all double excitations greater than 0.065432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1132 % Double Excitation Contribution : 10.8868 % ||T1||/||T2|| : 2.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.226425 | | 1 3 | 3 1 | 27 | | 0.907402 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.241399 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.082919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.188800 Printed all double excitations greater than 0.065990 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161442 4.393050 2 0.474521 12.912367 3 0.538041 14.640838 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.749594700259308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5761 % Double Excitation Contribution : 12.4239 % ||T1||/||T2|| : 2.6550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.916616 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.265631 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.086094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.187164 Printed all double excitations greater than 0.070495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2964 % Double Excitation Contribution : 10.7036 % ||T1||/||T2|| : 2.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.893992 | | 1 3 | 3 1 | 27 | | 0.215635 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.107153 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.074216 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.200516 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.188994 Printed all double excitations greater than 0.065433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1126 % Double Excitation Contribution : 10.8874 % ||T1||/||T2|| : 2.8609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.226317 | | 1 3 | 3 1 | 27 | | 0.907427 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.241414 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.082922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.188799 Printed all double excitations greater than 0.065992 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161704 4.400182 2 0.474641 12.915647 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161703 4.400170 2 0.474641 12.915649 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.812994251820385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6731 % Double Excitation Contribution : 12.3269 % ||T1||/||T2|| : 2.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.917170 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.264180 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.085835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.187268 Printed all double excitations greater than 0.070219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4237 % Double Excitation Contribution : 10.5763 % ||T1||/||T2|| : 2.9078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.894777 | | 1 3 | 3 1 | 27 | | 0.215826 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.105860 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.074151 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.198718 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.189128 Printed all double excitations greater than 0.065043 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162855 4.431507 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162851 4.431411 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.124784259776163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0475 % Double Excitation Contribution : 11.9525 % ||T1||/||T2|| : 2.7141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.919301 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.258565 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.084803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.187667 Printed all double excitations greater than 0.069145 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.525812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1477872387 4.0214953344 2 0.4589131901 12.4876631336 3 0.5065789642 13.7847148283 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.139848391557450 @@ 3 2 -459.828722440233946 @@ 3 3 -459.781056666059726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2189 % Double Excitation Contribution (+/-): 0.1816 % / 2.5995 % ||T1||/||T2|| : 5.9125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.961331 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.117970 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.043177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197199 Printed all double excitations greater than 0.033353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4928 % Double Excitation Contribution (+/-): 0.6986 % / 3.8085 % ||T1||/||T2|| : 4.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.199949 | | 1 3 | 2 1 | 26 | | 0.874421 | | 1 3 | 3 1 | 27 | | 0.353638 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.118069 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.064075 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.107602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1438 % Double Excitation Contribution (+/-): 0.8526 % / 47.0036 % ||T1||/||T2|| : 1.0438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.218328 | | 1 3 | 2 1 | 26 | | -0.503366 | | 1 3 | 3 1 | 27 | | 0.272653 | | 1 3 | 4 1 | 28 | | -0.160098 | | 1 3 | 6 1 | 30 | | 0.318767 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.645216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.144421 Printed all double excitations greater than 0.138356 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147848 4.023156 2 0.458963 12.489031 3 0.507038 13.797192 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147848 4.023144 2 0.458964 12.489049 3 0.507030 13.796976 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.780606077748587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2257 % Double Excitation Contribution (+/-): 0.1813 % / 2.5930 % ||T1||/||T2|| : 5.9199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.961379 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.117752 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.043140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197206 Printed all double excitations greater than 0.033312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5350 % Double Excitation Contribution (+/-): 0.6934 % / 3.7716 % ||T1||/||T2|| : 4.6256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.199336 | | 1 3 | 2 1 | 26 | | 0.874798 | | 1 3 | 3 1 | 27 | | 0.353522 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.117017 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.063764 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.107243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.3753 % Double Excitation Contribution (+/-): 0.8499 % / 46.7749 % ||T1||/||T2|| : 1.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.217620 | | 1 3 | 2 1 | 26 | | -0.501095 | | 1 3 | 3 1 | 27 | | 0.281447 | | 1 3 | 4 1 | 28 | | -0.160377 | | 1 3 | 6 1 | 30 | | 0.318482 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.643545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.144742 Printed all double excitations greater than 0.138021 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147993 4.027099 2 0.459087 12.492396 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147993 4.027098 2 0.459087 12.492403 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.828548240631221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2422 % Double Excitation Contribution (+/-): 0.1806 % / 2.5772 % ||T1||/||T2|| : 5.9381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.961494 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.117239 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.043044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197223 Printed all double excitations greater than 0.033213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6331 % Double Excitation Contribution (+/-): 0.6809 % / 3.6860 % ||T1||/||T2|| : 4.6797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.197867 | | 1 3 | 2 1 | 26 | | 0.875576 | | 1 3 | 3 1 | 27 | | 0.353425 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.114596 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.063020 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.106345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041794 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148863 4.050766 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148863 4.050756 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.138773076743519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3310 % Double Excitation Contribution (+/-): 0.1767 % / 2.4923 % ||T1||/||T2|| : 6.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.962083 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.114465 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.042489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.032674 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.642720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5361222407 14.5886282744 2 0.5897764613 16.0486338865 3 0.5905718255 16.0702768468 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.751513389617060 @@ 4 2 -459.697859168986952 @@ 4 3 -459.697063804804145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9323 % Double Excitation Contribution : 99.0677 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.052692 | | 2 3 | 2 1 | 20 | | 0.041482 | | 3 2 | 1 1 | 9 | | -0.052692 | | 3 2 | 2 1 | 10 | | 0.041482 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.934598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.019312 Printed all double excitations greater than 0.199065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9045 % Double Excitation Contribution : 6.0955 % ||T1||/||T2|| : 3.9250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.675234 | | 3 2 | 1 1 | 9 | | 0.675234 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.057891 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057936 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.065607 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.065607 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193809 Printed all double excitations greater than 0.049378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3950 % Double Excitation Contribution : 5.6050 % ||T1||/||T2|| : 4.1038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.673104 | | 3 2 | 1 1 | 9 | | -0.673104 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.065199 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.065199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.194314 Printed all double excitations greater than 0.047350 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539133 14.670549 2 0.589844 16.050482 3 0.590613 16.071385 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.697023097466285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0290 % Double Excitation Contribution : 98.9710 % ||T1||/||T2|| : 0.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.056512 | | 2 3 | 2 1 | 20 | | 0.042213 | | 3 2 | 1 1 | 9 | | -0.056512 | | 3 2 | 2 1 | 10 | | 0.042213 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.933275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.020288 Printed all double excitations greater than 0.198968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8941 % Double Excitation Contribution : 6.1059 % ||T1||/||T2|| : 3.9214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.675149 | | 3 2 | 1 1 | 9 | | 0.675149 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.060912 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057811 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.065276 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.065276 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193798 Printed all double excitations greater than 0.049420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4216 % Double Excitation Contribution : 5.5784 % ||T1||/||T2|| : 4.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.673201 | | 3 2 | 1 1 | 9 | | -0.673201 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.064847 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.064847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047237 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539174 14.671658 2 0.589845 16.050497 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.697790700812902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0301 % Double Excitation Contribution : 98.9699 % ||T1||/||T2|| : 0.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.056565 | | 2 3 | 2 1 | 20 | | 0.042204 | | 3 2 | 1 1 | 9 | | -0.056565 | | 3 2 | 2 1 | 10 | | 0.042204 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.933269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.020299 Printed all double excitations greater than 0.198967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8935 % Double Excitation Contribution : 6.1065 % ||T1||/||T2|| : 3.9212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.675147 | | 3 2 | 1 1 | 9 | | 0.675147 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.060956 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057810 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.065276 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.065276 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193797 Printed all double excitations greater than 0.049422 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541922 14.746441 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541777 14.742492 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541784 14.742701 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.745851338931288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1345 % Double Excitation Contribution : 98.8655 % ||T1||/||T2|| : 0.1071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.060310 | | 2 3 | 2 1 | 20 | | 0.043126 | | 3 2 | 1 1 | 9 | | -0.060310 | | 3 2 | 2 1 | 10 | | 0.043126 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.932018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.021302 Printed all double excitations greater than 0.198862 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.598656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4867097933 13.2440471848 2 0.5710228106 15.5383210908 3 0.5928821756 16.1331446708 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.800925836969384 @@ 4 2 -459.716612819730130 @@ 4 3 -459.694753454712838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2861 % Double Excitation Contribution (+/-): 0.2723 % / 98.4416 % ||T1||/||T2|| : 0.1141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.056106 | | 2 3 | 2 1 | 20 | | 0.053456 | | 3 2 | 1 1 | 9 | | 0.056106 | | 3 2 | 2 1 | 10 | | -0.053456 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.932259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.022681 Printed all double excitations greater than 0.198710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5770 % Double Excitation Contribution (+/-): 0.2525 % / 1.1705 % ||T1||/||T2|| : 8.3232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686675 | | 3 2 | 1 1 | 9 | | 0.686675 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.033336 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2621 % Double Excitation Contribution (+/-): 0.2850 % / 1.4529 % ||T1||/||T2|| : 7.5195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688354 | | 3 2 | 1 1 | 9 | | -0.688354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028175 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.033977 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033977 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198255 Printed all double excitations greater than 0.026366 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487047 13.253219 2 0.571018 15.538180 3 0.592877 16.133005 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.694758577692483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2935 % Double Excitation Contribution (+/-): 0.2727 % / 98.4338 % ||T1||/||T2|| : 0.1145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.056391 | | 2 3 | 2 1 | 20 | | 0.053494 | | 3 2 | 1 1 | 9 | | 0.056391 | | 3 2 | 2 1 | 10 | | -0.053494 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.932123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.022746 Printed all double excitations greater than 0.198702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5770 % Double Excitation Contribution (+/-): 0.2525 % / 1.1705 % ||T1||/||T2|| : 8.3232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686675 | | 3 2 | 1 1 | 9 | | 0.686675 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.033336 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2620 % Double Excitation Contribution (+/-): 0.2850 % / 1.4530 % ||T1||/||T2|| : 7.5192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688352 | | 3 2 | 1 1 | 9 | | -0.688352 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028175 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.033978 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033978 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026366 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488305 13.287460 2 0.571039 15.538752 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.716596968427723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3280 % Double Excitation Contribution (+/-): 0.2738 % / 98.3982 % ||T1||/||T2|| : 0.1160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.057435 | | 2 3 | 2 1 | 20 | | 0.053968 | | 3 2 | 1 1 | 9 | | 0.057435 | | 3 2 | 2 1 | 10 | | -0.053968 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.931616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.023048 Printed all double excitations greater than 0.198668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5799 % Double Excitation Contribution (+/-): 0.2518 % / 1.1683 % ||T1||/||T2|| : 8.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686682 | | 3 2 | 1 1 | 9 | | 0.686682 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.033280 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023833 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492780 13.409231 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492550 13.402968 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492562 13.403288 Converged root to diff. -0.000012 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.795073853921508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4573 % Double Excitation Contribution (+/-): 0.2776 % / 98.2652 % ||T1||/||T2|| : 0.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.061564 | | 2 3 | 2 1 | 20 | | 0.055279 | | 3 2 | 1 1 | 9 | | 0.061564 | | 3 2 | 2 1 | 10 | | -0.055279 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.929831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.024143 Printed all double excitations greater than 0.198537 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0464430404 Total MP2 energy: -460.2559797306 Total CC2 energy: -460.2571232893 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3540090 | 9.63307 | 77695.992 | 97.04 | | ^1A1 | 2 | 0.5937003 | 16.15541 | 130302.148 | 96.50 | | ^1A1 | 3 | 0.5969280 | 16.24324 | 131010.562 | 97.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1876782 | 5.10698 | 41190.604 | 99.54 | | ^3A1 | 2 | 0.5445540 | 14.81807 | 119515.792 | 99.30 | | ^3A1 | 3 | 0.5475190 | 14.89875 | 120166.530 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1772433 | 4.82303 | 38900.400 | 95.25 | | ^1B1 | 2 | 0.4810396 | 13.08975 | 105575.980 | 95.02 | | ^1B1 | 3 | 0.5449470 | 14.82876 | 119602.038 | 96.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1576749 | 4.29055 | 34605.637 | 98.85 | | ^3B1 | 2 | 0.4659061 | 12.67795 | 102254.560 | 98.52 | | ^3B1 | 3 | 0.5277968 | 14.36208 | 115838.004 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1772433 | 4.82303 | 38900.400 | 95.25 | | ^1B2 | 2 | 0.4810396 | 13.08975 | 105575.980 | 95.02 | | ^1B2 | 3 | 0.5449470 | 14.82876 | 119602.038 | 96.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1576749 | 4.29055 | 34605.637 | 98.85 | | ^3B2 | 2 | 0.4659061 | 12.67795 | 102254.560 | 98.52 | | ^3B2 | 3 | 0.5277968 | 14.36208 | 115838.004 | 98.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5969275 | 16.24322 | 131010.442 | 96.96 | | ^1A2 | 2 | 0.5985541 | 16.28748 | 131367.434 | 97.07 | | ^1A2 | 3 | 0.6554660 | 17.83614 | 143858.150 | 97.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5763834 | 15.68419 | 126501.542 | 99.16 | | ^3A2 | 2 | 0.6006138 | 16.34353 | 131819.498 | 99.03 | | ^3A2 | 3 | 0.6283694 | 17.09880 | 137911.151 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9031142984 2 ^1A1 -459.6634230129 3 ^1A1 -459.6601952426 1 ^3A1 -460.0694450872 2 ^3A1 -459.7125692684 3 ^3A1 -459.7096042867 1 ^1B1 -460.0798800248 2 ^1B1 -459.7760837257 3 ^1B1 -459.7121763017 1 ^3B1 -460.0994484032 2 ^3B1 -459.7912172267 3 ^3B1 -459.7293265026 1 ^1B2 -460.0798800248 2 ^1B2 -459.7760837257 3 ^1B2 -459.7121763017 1 ^3B2 -460.0994484032 2 ^3B2 -459.7912172267 3 ^3B2 -459.7293265026 1 ^1A2 -459.6601957881 2 ^1A2 -459.6585692134 3 ^1A2 -459.6016573241 1 ^3A2 -459.6807398482 2 ^3A2 -459.6565094581 3 ^3A2 -459.6287538447 Total SCF energy: -460.0464430404 Total RSTAR energy: -460.2571232893 Total CCSD energy: -460.2784217631 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3518996 | 9.57568 | 77233.034 | 94.40 | | ^1A1 | 2 | 0.5758668 | 15.67013 | 126388.154 | 65.82 | | ^1A1 | 3 | 0.5903001 | 16.06288 | 129555.891 | 82.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1880115 | 5.11605 | 41263.751 | 99.36 | | ^3A1 | 2 | 0.5433842 | 14.78624 | 119259.057 | 98.89 | | ^3A1 | 3 | 0.5446903 | 14.82178 | 119545.710 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1691016 | 4.60149 | 37113.502 | 90.41 | | ^1B1 | 2 | 0.4792720 | 13.04165 | 105188.037 | 92.49 | | ^1B1 | 3 | 0.5416118 | 14.73801 | 118870.042 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1531418 | 4.16720 | 33610.741 | 97.86 | | ^3B1 | 2 | 0.4637818 | 12.62014 | 101788.329 | 97.77 | | ^3B1 | 3 | 0.5258117 | 14.30806 | 115402.331 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1691016 | 4.60149 | 37113.502 | 90.41 | | ^1B2 | 2 | 0.4792720 | 13.04165 | 105188.037 | 92.49 | | ^1B2 | 3 | 0.5416118 | 14.73801 | 118870.042 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1531418 | 4.16720 | 33610.741 | 97.86 | | ^3B2 | 2 | 0.4637818 | 12.62014 | 101788.329 | 97.77 | | ^3B2 | 3 | 0.5258117 | 14.30806 | 115402.331 | 98.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5913132 | 16.09045 | 129778.254 | 95.09 | | ^1A2 | 2 | 0.5925478 | 16.12404 | 130049.198 | 95.44 | | ^1A2 | 3 | 0.6427199 | 17.48930 | 141060.704 | 31.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5725456 | 15.57976 | 125659.226 | 98.85 | | ^3A2 | 2 | 0.5905922 | 16.07083 | 129620.002 | 88.36 | | ^3A2 | 3 | 0.5986555 | 16.29025 | 131389.702 | 86.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9265221649 2 ^1A1 -459.7025549546 3 ^1A1 -459.6881216840 1 ^3A1 -460.0904102797 2 ^3A1 -459.7350375137 3 ^3A1 -459.7337314262 1 ^1B1 -460.1093202057 2 ^1B1 -459.7991497979 3 ^1B1 -459.7368099968 1 ^3B1 -460.1252799569 2 ^3B1 -459.8146400075 3 ^3B1 -459.7526100490 1 ^1B2 -460.1093202057 2 ^1B2 -459.7991497979 3 ^1B2 -459.7368099968 1 ^3B2 -460.1252799569 2 ^3B2 -459.8146400075 3 ^3B2 -459.7526100490 1 ^1A2 -459.6871085221 2 ^1A2 -459.6858740104 3 ^1A2 -459.6357018993 1 ^3A2 -459.7058761985 2 ^3A2 -459.6878295712 3 ^3A2 -459.6797662285 Total SCF energy: -460.0464430404 Total RSTAR energy: -460.2784217631 Total CC3 energy: -460.2876356303 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3474089 | 9.45348 | 76247.448 | 93.36 | | ^1A1 | 2 | 0.5346624 | 14.54891 | 117344.840 | 39.34 | | ^1A1 | 3 | 0.5829552 | 15.86302 | 127943.887 | 86.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1894256 | 5.15453 | 41574.124 | 99.28 | | ^3A1 | 2 | 0.5417159 | 14.74084 | 118892.897 | 98.51 | | ^3A1 | 3 | 0.5434701 | 14.78857 | 119277.901 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1628514 | 4.43141 | 35741.744 | 88.05 | | ^1B1 | 2 | 0.4746414 | 12.91565 | 104171.741 | 89.42 | | ^1B1 | 3 | 0.5380409 | 14.64084 | 118086.334 | 89.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1488626 | 4.05076 | 32671.554 | 97.33 | | ^3B1 | 2 | 0.4590874 | 12.49240 | 100758.035 | 95.63 | | ^3B1 | 3 | 0.5070296 | 13.79698 | 111280.123 | 52.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1628514 | 4.43141 | 35741.744 | 88.05 | | ^1B2 | 2 | 0.4746414 | 12.91565 | 104171.741 | 89.42 | | ^1B2 | 3 | 0.5380409 | 14.64084 | 118086.334 | 89.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1488626 | 4.05076 | 32671.554 | 97.33 | | ^3B2 | 2 | 0.4590874 | 12.49240 | 100758.035 | 95.63 | | ^3B2 | 3 | 0.5070296 | 13.79698 | 111280.123 | 52.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5417843 | 14.74270 | 118907.907 | 1.13 | | ^1A2 | 2 | 0.5898449 | 16.05050 | 129455.997 | 93.89 | | ^1A2 | 3 | 0.5906125 | 16.07138 | 129624.467 | 94.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4925618 | 13.40329 | 108104.813 | 1.46 | | ^3A2 | 2 | 0.5710387 | 15.53875 | 125328.499 | 98.58 | | ^3A2 | 3 | 0.5928771 | 16.13301 | 130121.471 | 98.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9402266939 2 ^1A1 -459.7529731927 3 ^1A1 -459.7046803808 1 ^3A1 -460.0982099836 2 ^3A1 -459.7459197258 3 ^3A1 -459.7441655210 1 ^1B1 -460.1247842598 2 ^1B1 -459.8129942518 3 ^1B1 -459.7495947003 1 ^3B1 -460.1387730767 2 ^3B1 -459.8285482406 3 ^3B1 -459.7806060777 1 ^1B2 -460.1247842598 2 ^1B2 -459.8129942518 3 ^1B2 -459.7495947003 1 ^3B2 -460.1387730767 2 ^3B2 -459.8285482406 3 ^3B2 -459.7806060777 1 ^1A2 -459.7458513389 2 ^1A2 -459.6977907008 3 ^1A2 -459.6970230975 1 ^3A2 -459.7950738539 2 ^3A2 -459.7165969684 3 ^3A2 -459.6947585777 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1327.137 369.040 Date and time (Linux) : Thu Jan 16 08:49:43 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 8 seconds Total wall time used in DALTON: 6 minutes 9 seconds Date and time (Linux) : Thu Jan 16 08:49:43 2020 Host name : nazare094.cluster