************************************************************************ *************** 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 10:05:24 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 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 *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: 0.29 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 10:05:24 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 -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 10:05:24 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 10:05:24 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.2975815782608038 Iter. 1: Coupled cluster CC2 energy : -460.2975567434451705 Iter. 2: Coupled cluster CC2 energy : -460.2988802045070429 Iter. 3: Coupled cluster CC2 energy : -460.2990397582937021 Iter. 4: Coupled cluster CC2 energy : -460.2990179607045889 Iter. 5: Coupled cluster CC2 energy : -460.2990158437408468 Iter. 6: Coupled cluster CC2 energy : -460.2990180824498907 Iter. 7: Coupled cluster CC2 energy : -460.2990180365817992 Iter. 8: Coupled cluster CC2 energy : -460.2990179562306707 Iter. 9: Coupled cluster CC2 energy : -460.2990179720026731 Iter. 10: Coupled cluster CC2 energy : -460.2990179720142123 CC2 energy converged to within 0.10D-07 is -460.299017972014 Final 2-norm of the CC vector function: 2.17036911D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0464430404 Total MP2 energy: -460.2975815783 Total CC2 energy: -460.2990179720 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3537425807 9.6258252756 2 0.5931801220 16.1412522058 3 0.5964438164 16.2300618468 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.945275391285065 @@ 1 2 -459.705837850003093 @@ 1 3 -459.702574155649529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0230 % Double Excitation Contribution : 2.9770 % ||T1||/||T2|| : 5.7088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.961040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.064866 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.035777 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.047582 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.035362 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.035362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197000 Printed all double excitations greater than 0.034508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4944 % Double Excitation Contribution : 3.5056 % ||T1||/||T2|| : 5.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.880014 | | 1 1 | 3 5 | 87 | | 0.273911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.078965 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.042845 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.043036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.196463 Printed all double excitations greater than 0.037447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3554 % Double Excitation Contribution : 2.6446 % ||T1||/||T2|| : 6.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.688106 | | 3 3 | 1 2 | 136 | | 0.688103 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.042146 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.042143 | | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.041280 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.041282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.032525 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1876380736 5.1058917134 2 0.5441807261 14.8079108186 3 0.5474214892 14.8960964668 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.111379898404323 @@ 1 2 -459.754837245875365 @@ 1 3 -459.751596482837954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5302 % Double Excitation Contribution (+/-): 0.1239 % / 0.3459 % ||T1||/||T2|| : 14.5557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.958234 | | 1 1 | 2 5 | 86 | | 0.222367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015507 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.015163 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.015059 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.015059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2966 % Double Excitation Contribution (+/-): 0.1827 % / 0.5206 % ||T1||/||T2|| : 11.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | -0.207182 | | 1 1 | 2 5 | 86 | | 0.923365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.020301 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.016869 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.017783 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.017807 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.017806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3545 % Double Excitation Contribution (+/-): 0.2437 % / 0.4019 % ||T1||/||T2|| : 12.4059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.668864 | | 3 3 | 1 2 | 136 | | 0.668886 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.018953 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.018963 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016069 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1767549436 4.8097466801 2 0.4803872251 13.0720013526 3 0.5441129307 14.8060660120 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.122263028460168 @@ 2 2 -459.818630746883059 @@ 2 3 -459.754905041271684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2400 % Double Excitation Contribution : 4.7600 % ||T1||/||T2|| : 4.4731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.959514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.044989 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.133782 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.050083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195182 Printed all double excitations greater than 0.043635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0155 % Double Excitation Contribution : 4.9845 % ||T1||/||T2|| : 4.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.940272 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.130659 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.075070 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.055880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5133 % Double Excitation Contribution : 3.4867 % ||T1||/||T2|| : 5.2612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.963694 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.039675 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.047016 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.068355 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048924 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.037354 | | 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.041501 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.037354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037346 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1573803815 4.2825380275 2 0.4652160163 12.6591717602 3 0.5271265061 14.3438418854 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.141637590536959 @@ 2 2 -459.833801955712886 @@ 2 3 -459.771891465889553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8404 % Double Excitation Contribution (+/-): 0.2110 % / 0.9486 % ||T1||/||T2|| : 9.2323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.972096 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025626 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.055569 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.023621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5143 % Double Excitation Contribution (+/-): 0.4628 % / 1.0229 % ||T1||/||T2|| : 8.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.916499 | | 1 2 | 3 2 | 74 | | 0.305379 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.049172 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.059339 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027625 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8157 % Double Excitation Contribution (+/-): 0.3573 % / 0.8269 % ||T1||/||T2|| : 9.1345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.274731 | | 1 2 | 3 2 | 74 | | 0.943580 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.023646 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.030833 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.030019 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025970 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021765 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1767549436 4.8097466801 2 0.4803872251 13.0720013526 3 0.5441129307 14.8060660120 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.122263028460168 @@ 3 2 -459.818630746883059 @@ 3 3 -459.754905041271684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2400 % Double Excitation Contribution : 4.7600 % ||T1||/||T2|| : 4.4731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.959514 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.133782 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.050083 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.044989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195182 Printed all double excitations greater than 0.043635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0155 % Double Excitation Contribution : 4.9845 % ||T1||/||T2|| : 4.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.940272 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.055880 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.075070 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.130659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5133 % Double Excitation Contribution : 3.4867 % ||T1||/||T2|| : 5.2612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.963694 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.037354 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.039675 | | 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.041501 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.037354 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.047016 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048924 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.068355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037346 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1573803815 4.2825380275 2 0.4652160163 12.6591717602 3 0.5271265061 14.3438418854 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.141637590536959 @@ 3 2 -459.833801955712886 @@ 3 3 -459.771891465889553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8404 % Double Excitation Contribution (+/-): 0.2110 % / 0.9486 % ||T1||/||T2|| : 9.2323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.972096 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.055569 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.023621 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5143 % Double Excitation Contribution (+/-): 0.4628 % / 1.0229 % ||T1||/||T2|| : 8.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.916499 | | 1 3 | 3 2 | 82 | | 0.305379 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026353 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027625 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.049172 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.059339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8157 % Double Excitation Contribution (+/-): 0.3573 % / 0.8269 % ||T1||/||T2|| : 9.1345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.274731 | | 1 3 | 3 2 | 82 | | 0.943580 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.023646 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.030833 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.030019 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023705 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021765 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 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 0.5964430489 16.2300409642 2 0.5980916665 16.2749021307 3 0.6544938655 17.8096840364 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.702574923070586 @@ 4 2 -459.700926305483790 @@ 4 3 -459.644524106541780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9473 % Double Excitation Contribution : 3.0527 % ||T1||/||T2|| : 5.6354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686661 | | 3 2 | 1 2 | 31 | | 0.686661 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044524 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.042071 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.037861 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.042071 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044524 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.037861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196924 Printed all double excitations greater than 0.034944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0596 % Double Excitation Contribution : 2.9404 % ||T1||/||T2|| : 5.7453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.681686 | | 3 2 | 1 2 | 31 | | 0.681686 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035737 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.042138 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035737 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.042138 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035737 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.034295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1397 % Double Excitation Contribution : 2.8603 % ||T1||/||T2|| : 5.8276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.677810 | | 3 2 | 2 2 | 32 | | -0.677810 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.034170 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.034170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033825 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 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 0.5760585943 15.6753517381 2 0.6001433802 16.3307321007 3 0.6275011556 17.0751750379 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.722959377673249 @@ 4 2 -459.698874591775223 @@ 4 3 -459.671516816388532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1541 % Double Excitation Contribution (+/-): 0.2368 % / 0.6091 % ||T1||/||T2|| : 10.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686870 | | 3 2 | 1 2 | 31 | | 0.686870 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.020458 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.020458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0238 % Double Excitation Contribution (+/-): 0.2482 % / 0.7280 % ||T1||/||T2|| : 10.0718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.690341 | | 3 2 | 1 2 | 31 | | 0.690341 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021519 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.021348 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.021348 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2169 % Double Excitation Contribution (+/-): 0.2173 % / 0.5657 % ||T1||/||T2|| : 11.2562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.678164 | | 3 2 | 2 2 | 32 | | -0.678164 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.018072 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.018072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017698 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.2990179720142123 Iter. 1: Coupled cluster CCSD energy : -460.3119946681259194 Iter. 2: Coupled cluster CCSD energy : -460.3183163132959521 Iter. 3: Coupled cluster CCSD energy : -460.3181509689065933 Iter. 4: Coupled cluster CCSD energy : -460.3182105583360340 Iter. 5: Coupled cluster CCSD energy : -460.3182228017890338 Iter. 6: Coupled cluster CCSD energy : -460.3182237244989210 Iter. 7: Coupled cluster CCSD energy : -460.3182235367523276 Iter. 8: Coupled cluster CCSD energy : -460.3182240105736582 Iter. 9: Coupled cluster CCSD energy : -460.3182238869147795 Iter. 10: Coupled cluster CCSD energy : -460.3182238618306883 Iter. 11: Coupled cluster CCSD energy : -460.3182238543431026 CCSD energy converged to within 0.10D-07 is -460.318223854343 Final 2-norm of the CC vector function: 5.39116160D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0464430404 Total RSTAR energy: -460.2990179720 Total CCSD energy: -460.3182238543 +--------------------------------------------+ ! 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: 22660 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 0.3518156037 9.5733895646 2 0.5775227826 15.7151943285 3 0.5909226451 16.0798231332 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.966408250596544 @@ 1 2 -459.740701071699561 @@ 1 3 -459.727301209280085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5048 % Double Excitation Contribution : 5.4952 % ||T1||/||T2|| : 4.1470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.944687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.128125 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.058200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.194427 Printed all double excitations greater than 0.046884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8582 % Double Excitation Contribution : 31.1418 % ||T1||/||T2|| : 1.4870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.534815 | | 1 1 | 2 5 | 86 | | 0.525045 | | 2 2 | 2 2 | 117 | | -0.179911 | | 3 3 | 2 2 | 137 | | -0.179911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.299066 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.240692 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.154304 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.154304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9063 Printed all single excitations greater than 0.165962 Printed all double excitations greater than 0.111610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6279 % Double Excitation Contribution : 19.3721 % ||T1||/||T2|| : 2.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.544813 | | 1 1 | 2 5 | 86 | | 0.553330 | | 1 1 | 3 5 | 87 | | 0.257539 | | 2 2 | 1 2 | 116 | | -0.229271 | | 3 3 | 1 2 | 136 | | -0.229266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.142537 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.126515 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.106879 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.131244 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.131244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.179586 Printed all double excitations greater than 0.088027 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.1878211064 5.1108722883 2 0.5430285132 14.7765575099 3 0.5445895078 14.8190343327 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.130402747969754 @@ 1 2 -459.775195341133156 @@ 1 3 -459.773634346570816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3630 % Double Excitation Contribution (+/-): 0.1283 % / 0.5087 % ||T1||/||T2|| : 12.4898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.957015 | | 1 1 | 2 5 | 86 | | 0.223995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.017698 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018822 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.016066 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017493 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9095 % Double Excitation Contribution (+/-): 0.1636 % / 0.9269 % ||T1||/||T2|| : 9.5239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | -0.205073 | | 1 1 | 2 5 | 86 | | 0.896181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.025893 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.020943 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.022382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0421 % Double Excitation Contribution (+/-): 0.2621 % / 0.6958 % ||T1||/||T2|| : 10.1686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.263742 | | 2 2 | 1 2 | 116 | | 0.650852 | | 3 3 | 1 2 | 136 | | 0.650867 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023225 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023225 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.025102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019574 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.1688665550 4.5950927080 2 0.4789925265 13.0340496730 3 0.5410655769 14.7231432957 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.149357299354165 @@ 2 2 -459.839231327818197 @@ 2 3 -459.777158277446745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5691 % Double Excitation Contribution : 9.4309 % ||T1||/||T2|| : 3.0989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.933225 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.219941 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.075899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190336 Printed all double excitations greater than 0.061420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6594 % Double Excitation Contribution : 7.3406 % ||T1||/||T2|| : 3.5529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.911648 | | 1 2 | 3 2 | 74 | | 0.230492 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.066775 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.064932 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.153477 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.073577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1701 % Double Excitation Contribution : 4.8299 % ||T1||/||T2|| : 4.4390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.207997 | | 1 2 | 3 2 | 74 | | 0.945992 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.060818 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.050869 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.078125 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195110 Printed all double excitations greater than 0.043954 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.1528991264 4.1605968726 2 0.4634056812 12.6099100375 3 0.5253770380 14.2962364373 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.165324727990253 @@ 2 2 -459.854818173096589 @@ 2 3 -459.792846816300084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8932 % Double Excitation Contribution (+/-): 0.1530 % / 1.9538 % ||T1||/||T2|| : 6.8166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965505 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.096451 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.037866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8466 % Double Excitation Contribution (+/-): 0.3726 % / 1.7808 % ||T1||/||T2|| : 6.7408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.889378 | | 1 2 | 3 2 | 74 | | 0.358623 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.051133 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.041670 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.076991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4035 % Double Excitation Contribution (+/-): 0.2575 % / 1.3389 % ||T1||/||T2|| : 7.8510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.329176 | | 1 2 | 3 2 | 74 | | 0.918507 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.055138 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.030476 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.025270 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.1688665550 4.5950927080 2 0.4789925265 13.0340496730 3 0.5410655769 14.7231432957 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.149357299354165 @@ 3 2 -459.839231327818197 @@ 3 3 -459.777158277446745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5691 % Double Excitation Contribution : 9.4309 % ||T1||/||T2|| : 3.0989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.933225 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.219941 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.075899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190336 Printed all double excitations greater than 0.061420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6594 % Double Excitation Contribution : 7.3406 % ||T1||/||T2|| : 3.5529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.911648 | | 1 3 | 3 2 | 82 | | 0.230492 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.066775 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.064932 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.073577 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.153477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1701 % Double Excitation Contribution : 4.8299 % ||T1||/||T2|| : 4.4390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.207997 | | 1 3 | 3 2 | 82 | | 0.945992 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.060818 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.050869 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050165 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.078125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195110 Printed all double excitations greater than 0.043954 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.1528991264 4.1605968726 2 0.4634056812 12.6099100375 3 0.5253770380 14.2962364373 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.165324727990253 @@ 3 2 -459.854818173096589 @@ 3 3 -459.792846816300084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8932 % Double Excitation Contribution (+/-): 0.1530 % / 1.9538 % ||T1||/||T2|| : 6.8166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965505 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.096451 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.037866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8466 % Double Excitation Contribution (+/-): 0.3726 % / 1.7808 % ||T1||/||T2|| : 6.7408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.889378 | | 1 3 | 3 2 | 82 | | 0.358623 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.051133 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.041670 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.076991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4035 % Double Excitation Contribution (+/-): 0.2575 % / 1.3389 % ||T1||/||T2|| : 7.8510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.329176 | | 1 3 | 3 2 | 82 | | 0.918507 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.055138 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.030476 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.025270 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.5910258438 16.0826313129 2 0.5922537774 16.1160450856 3 0.6459885638 17.5782430043 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.727198010571215 @@ 4 2 -459.725970076981582 @@ 4 3 -459.672235290563037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2078 % Double Excitation Contribution : 4.7922 % ||T1||/||T2|| : 4.4573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.681277 | | 3 2 | 1 2 | 31 | | 0.681277 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.054500 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.050420 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.050420 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.054500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195149 Printed all double excitations greater than 0.043782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5008 % Double Excitation Contribution : 4.4992 % ||T1||/||T2|| : 4.6072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.676676 | | 3 2 | 1 2 | 31 | | 0.676676 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.051676 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.051676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195449 Printed all double excitations greater than 0.042423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.2506 % Double Excitation Contribution : 52.7494 % ||T1||/||T2|| : 0.9464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.481437 | | 3 2 | 2 2 | 32 | | 0.481437 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.650673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.137478 Printed all double excitations greater than 0.145258 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5722733644 15.5723503928 2 0.5922319575 16.1154513381 3 0.6024045820 16.3922625311 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.745950489907727 @@ 4 2 -459.725991896799314 @@ 4 3 -459.715819272325973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8679 % Double Excitation Contribution (+/-): 0.2016 % / 0.9304 % ||T1||/||T2|| : 9.3453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686546 | | 3 2 | 1 2 | 31 | | 0.686546 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.026724 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.026724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9292 % Double Excitation Contribution (+/-): 0.2040 % / 3.8668 % ||T1||/||T2|| : 4.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.685379 | | 3 2 | 1 2 | 31 | | 0.685379 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.151595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.4105 % Double Excitation Contribution (+/-): 0.3011 % / 35.2884 % ||T1||/||T2|| : 1.3453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.514838 | | 2 3 | 2 2 | 52 | | -0.236181 | | 3 2 | 1 2 | 31 | | 0.514838 | | 3 2 | 2 2 | 32 | | 0.236181 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.540482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.160512 Printed all double excitations greater than 0.119314 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3182238543431026 Iter. 1: Coupled cluster CC3 energy : -460.3275810327429554 Iter. 2: Coupled cluster CC3 energy : -460.3280079918589536 Iter. 3: Coupled cluster CC3 energy : -460.3283184335692795 Iter. 4: Coupled cluster CC3 energy : -460.3283421986656663 Iter. 5: Coupled cluster CC3 energy : -460.3283345775089970 Iter. 6: Coupled cluster CC3 energy : -460.3283343012675459 Iter. 7: Coupled cluster CC3 energy : -460.3283343878906635 Iter. 8: Coupled cluster CC3 energy : -460.3283341417301813 Iter. 9: Coupled cluster CC3 energy : -460.3283341312383641 Iter. 10: Coupled cluster CC3 energy : -460.3283341273807991 CC3 energy converged to within 0.10D-07 is -460.328334127381 Final 2-norm of the CC vector function: 4.63582534D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0464430404 Total RSTAR energy: -460.3182238543 Total CC3 energy: -460.3283341274 +--------------------------------------------+ ! 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: 22660 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= 0.590923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3464733125 9.4280184245 2 0.5324569918 14.4888917794 3 0.5826171857 15.8538200878 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.981860814897459 @@ 1 2 -459.795877135572823 @@ 1 3 -459.745716941664853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2742 % Double Excitation Contribution : 6.7258 % ||T1||/||T2|| : 3.7240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.940100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.152732 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.057406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.193157 Printed all double excitations greater than 0.051868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.0311 % Double Excitation Contribution : 61.9689 % ||T1||/||T2|| : 0.7834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.504711 | | 1 1 | 1 5 | 85 | | -0.146236 | | 1 1 | 2 5 | 86 | | 0.201380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.384553 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.219210 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.350821 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.350821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8711 Printed all single excitations greater than 0.123339 Printed all double excitations greater than 0.157441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2944 % Double Excitation Contribution : 13.7056 % ||T1||/||T2|| : 2.5092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.808075 | | 1 1 | 3 5 | 87 | | 0.293802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.086886 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.087567 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.137205 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.077423 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.112411 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.112408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8970 Printed all single excitations greater than 0.185790 Printed all double excitations greater than 0.074042 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= 0.582617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346502 9.428809 2 0.532698 14.495447 3 0.582652 15.854761 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.745682377613150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2771 % Double Excitation Contribution : 6.7229 % ||T1||/||T2|| : 3.7249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.940115 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.152664 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.057419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.193160 Printed all double excitations greater than 0.051857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.1434 % Double Excitation Contribution : 61.8566 % ||T1||/||T2|| : 0.7853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.505396 | | 1 1 | 1 5 | 85 | | -0.146214 | | 1 1 | 2 5 | 86 | | 0.201951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.384513 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.219464 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.349969 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.349969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8710 Printed all single excitations greater than 0.123521 Printed all double excitations greater than 0.157298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3116 % Double Excitation Contribution : 13.6884 % ||T1||/||T2|| : 2.5111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.807888 | | 1 1 | 3 5 | 87 | | 0.293789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.087021 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.086979 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.136750 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.077359 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.112334 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.112328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8967 Printed all single excitations greater than 0.185808 Printed all double excitations greater than 0.073996 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= 0.532698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346692 9.433967 2 0.534092 14.533388 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= 0.534092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346688 9.433850 2 0.534065 14.532649 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.794269077947774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3035 % Double Excitation Contribution : 6.6965 % ||T1||/||T2|| : 3.7327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.940211 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.152186 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.057455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8032 % Double Excitation Contribution : 61.1968 % ||T1||/||T2|| : 0.7963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.509424 | | 1 1 | 1 5 | 85 | | -0.146142 | | 1 1 | 2 5 | 86 | | 0.205324 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.384270 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.220893 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.344955 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.344955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8703 Printed all single excitations greater than 0.124584 Printed all double excitations greater than 0.156457 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347331 9.451356 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347329 9.451310 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 -459.981004875331053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3899 % Double Excitation Contribution : 6.6101 % ||T1||/||T2|| : 3.7588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.940538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.150518 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.057619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.193277 Printed all double excitations greater than 0.051420 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.544590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1891352311 5.1466314414 2 0.5415165562 14.7354150659 3 0.5434515635 14.7880692934 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.139198896268113 @@ 1 2 -459.786817571214044 @@ 1 3 -459.784882563900510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2742 % Double Excitation Contribution (+/-): 0.1462 % / 0.5797 % ||T1||/||T2|| : 11.6951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.957060 | | 1 1 | 2 5 | 86 | | 0.222943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020055 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.020655 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017151 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019038 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5311 % Double Excitation Contribution (+/-): 0.2032 % / 1.2657 % ||T1||/||T2|| : 8.1900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.230424 | | 1 1 | 2 5 | 86 | | 0.888562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.028908 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.031173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7166 % Double Excitation Contribution (+/-): 0.3171 % / 0.9663 % ||T1||/||T2|| : 8.7701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.210968 | | 2 2 | 1 2 | 116 | | 0.667714 | | 3 3 | 1 2 | 136 | | 0.667708 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.032684 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.032684 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022658 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= 0.543452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189135 5.146635 2 0.541517 14.735434 3 0.543451 14.788048 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 -459.784883364383518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2742 % Double Excitation Contribution (+/-): 0.1462 % / 0.5797 % ||T1||/||T2|| : 11.6951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.957060 | | 1 1 | 2 5 | 86 | | 0.222943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020055 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.020655 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017151 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019038 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5311 % Double Excitation Contribution (+/-): 0.2032 % / 1.2657 % ||T1||/||T2|| : 8.1900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.230424 | | 1 1 | 2 5 | 86 | | 0.888562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.028908 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.031173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7165 % Double Excitation Contribution (+/-): 0.3171 % / 0.9664 % ||T1||/||T2|| : 8.7699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.211012 | | 2 2 | 1 2 | 116 | | 0.667696 | | 3 3 | 1 2 | 136 | | 0.667690 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.032680 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.032680 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022658 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= 0.541517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189136 5.146640 2 0.541518 14.735466 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 -459.786815705316997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2742 % Double Excitation Contribution (+/-): 0.1462 % / 0.5797 % ||T1||/||T2|| : 11.6951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.957060 | | 1 1 | 2 5 | 86 | | 0.222944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020055 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.020655 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017151 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019038 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5311 % Double Excitation Contribution (+/-): 0.2032 % / 1.2657 % ||T1||/||T2|| : 8.1900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.230424 | | 1 1 | 2 5 | 86 | | 0.888562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.028908 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.031173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024240 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189386 5.153467 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189386 5.153466 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 -460.138947734909038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2847 % Double Excitation Contribution (+/-): 0.1439 % / 0.5713 % ||T1||/||T2|| : 11.7817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.957059 | | 1 1 | 2 5 | 86 | | 0.223074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.019709 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.020434 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017060 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018883 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016915 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.541066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1610326108 4.3819202422 2 0.4741044589 12.9010385869 3 0.5373955472 14.6232767067 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.167301516603743 @@ 2 2 -459.854229668476307 @@ 2 3 -459.790938580214288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5685 % Double Excitation Contribution : 12.4315 % ||T1||/||T2|| : 2.6541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.916568 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.266017 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.086078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.187156 Printed all double excitations greater than 0.070517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2590 % Double Excitation Contribution : 10.7410 % ||T1||/||T2|| : 2.8827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.893387 | | 1 2 | 3 2 | 74 | | 0.216875 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.108424 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074399 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.200909 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.188954 Printed all double excitations greater than 0.065547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6517 % Double Excitation Contribution : 11.3483 % ||T1||/||T2|| : 2.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.229265 | | 1 2 | 3 2 | 74 | | 0.903908 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.251268 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.082583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.188310 Printed all double excitations greater than 0.067375 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= 0.537396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161047 4.382309 2 0.474102 12.900983 3 0.537405 14.623526 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.790929400508560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5691 % Double Excitation Contribution : 12.4309 % ||T1||/||T2|| : 2.6541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.916575 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.266008 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.086075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.187157 Printed all double excitations greater than 0.070515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2589 % Double Excitation Contribution : 10.7411 % ||T1||/||T2|| : 2.8827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.893404 | | 1 2 | 3 2 | 74 | | 0.216829 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.108421 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074401 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.200913 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.188954 Printed all double excitations greater than 0.065547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6511 % Double Excitation Contribution : 11.3489 % ||T1||/||T2|| : 2.7949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.229150 | | 1 2 | 3 2 | 74 | | 0.903935 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.251284 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.082586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.188309 Printed all double excitations greater than 0.067376 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= 0.474102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161311 4.389488 2 0.474224 12.904298 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= 0.474224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161310 4.389476 2 0.474224 12.904299 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 -459.854109855263857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6674 % Double Excitation Contribution : 12.3326 % ||T1||/||T2|| : 2.6662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.917134 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.264539 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.085814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.187262 Printed all double excitations greater than 0.070236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3904 % Double Excitation Contribution : 10.6096 % ||T1||/||T2|| : 2.9027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.894200 | | 1 2 | 3 2 | 74 | | 0.217086 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.107040 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074319 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.199097 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.189093 Printed all double excitations greater than 0.065145 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162474 4.421148 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162471 4.421050 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 -460.165863522937002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0477 % Double Excitation Contribution : 11.9523 % ||T1||/||T2|| : 2.7142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.919298 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.258835 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.084766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.187668 Printed all double excitations greater than 0.069144 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.525377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475168304 4.0141371502 2 0.4584174707 12.4741739240 3 0.5055945760 13.7579282618 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.180817296951773 @@ 2 2 -459.869916656673581 @@ 2 3 -459.822739551387144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2138 % Double Excitation Contribution (+/-): 0.1822 % / 2.6039 % ||T1||/||T2|| : 5.9069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.961327 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.118221 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.043175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4559 % Double Excitation Contribution (+/-): 0.7021 % / 3.8420 % ||T1||/||T2|| : 4.5833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.200342 | | 1 2 | 2 2 | 73 | | 0.873574 | | 1 2 | 3 2 | 74 | | 0.354861 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.119282 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.064243 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.107829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195403 Printed all double excitations greater than 0.042634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9122 % Double Excitation Contribution (+/-): 0.8554 % / 47.2324 % ||T1||/||T2|| : 1.0390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.219058 | | 1 2 | 2 2 | 73 | | -0.505657 | | 1 2 | 3 2 | 74 | | 0.262682 | | 1 2 | 4 2 | 75 | | -0.160410 | | 1 2 | 6 2 | 77 | | 0.319492 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.646913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.144100 Printed all double excitations greater than 0.138691 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= 0.505595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147580 4.015865 2 0.458472 12.475649 3 0.506074 13.770984 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= 0.506074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147580 4.015853 2 0.458472 12.475667 3 0.506066 13.770752 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.822268289851706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2209 % Double Excitation Contribution (+/-): 0.1819 % / 2.5971 % ||T1||/||T2|| : 5.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.961376 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.117993 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.043138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197201 Printed all double excitations greater than 0.033341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5012 % Double Excitation Contribution (+/-): 0.6965 % / 3.8023 % ||T1||/||T2|| : 4.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.199684 | | 1 2 | 2 2 | 73 | | 0.873965 | | 1 2 | 3 2 | 74 | | 0.354767 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.118158 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.063907 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.107439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195449 Printed all double excitations greater than 0.042421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1240 % Double Excitation Contribution (+/-): 0.8532 % / 47.0228 % ||T1||/||T2|| : 1.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.218417 | | 1 2 | 2 2 | 73 | | -0.503223 | | 1 2 | 3 2 | 74 | | 0.271636 | | 1 2 | 4 2 | 75 | | -0.160669 | | 1 2 | 6 2 | 77 | | 0.319271 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.645376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.144394 Printed all double excitations greater than 0.138385 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= 0.458472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147725 4.019803 2 0.458597 12.479062 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= 0.458597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147725 4.019802 2 0.458597 12.479070 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 -459.869736745169121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2375 % Double Excitation Contribution (+/-): 0.1812 % / 2.5813 % ||T1||/||T2|| : 5.9329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.961492 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.117476 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.043042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6043 % Double Excitation Contribution (+/-): 0.6838 % / 3.7119 % ||T1||/||T2|| : 4.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.198152 | | 1 2 | 2 2 | 73 | | 0.874800 | | 1 2 | 3 2 | 74 | | 0.354639 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.115585 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.063156 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.106541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041932 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148604 4.043723 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148604 4.043713 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 -460.179730409236640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3278 % Double Excitation Contribution (+/-): 0.1773 % / 2.4949 % ||T1||/||T2|| : 6.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.962088 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.114657 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.042478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032694 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.541066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1610326108 4.3819202422 2 0.4741044589 12.9010385869 3 0.5373955472 14.6232767067 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.167301516603743 @@ 3 2 -459.854229668476307 @@ 3 3 -459.790938580214288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5685 % Double Excitation Contribution : 12.4315 % ||T1||/||T2|| : 2.6541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.916568 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.266017 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.086078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.187156 Printed all double excitations greater than 0.070517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2590 % Double Excitation Contribution : 10.7410 % ||T1||/||T2|| : 2.8827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.893387 | | 1 3 | 3 2 | 82 | | 0.216875 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.108424 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074399 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084683 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.200909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.188954 Printed all double excitations greater than 0.065547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6517 % Double Excitation Contribution : 11.3483 % ||T1||/||T2|| : 2.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.229265 | | 1 3 | 3 2 | 82 | | 0.903908 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.251268 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.082583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.188310 Printed all double excitations greater than 0.067375 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= 0.537396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161047 4.382309 2 0.474102 12.900983 3 0.537405 14.623526 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.790929400508617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5691 % Double Excitation Contribution : 12.4309 % ||T1||/||T2|| : 2.6541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.916575 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.266008 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.086075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.187157 Printed all double excitations greater than 0.070515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2589 % Double Excitation Contribution : 10.7411 % ||T1||/||T2|| : 2.8827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.893404 | | 1 3 | 3 2 | 82 | | 0.216829 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.108421 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074401 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084684 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.200913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.188954 Printed all double excitations greater than 0.065547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6511 % Double Excitation Contribution : 11.3489 % ||T1||/||T2|| : 2.7949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.229150 | | 1 3 | 3 2 | 82 | | 0.903935 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.251284 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.082586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.188309 Printed all double excitations greater than 0.067376 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= 0.474102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161311 4.389488 2 0.474224 12.904298 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= 0.474224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161310 4.389476 2 0.474224 12.904299 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 -459.854109855263857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6674 % Double Excitation Contribution : 12.3326 % ||T1||/||T2|| : 2.6662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.917134 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.264539 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.085814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.187262 Printed all double excitations greater than 0.070236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3904 % Double Excitation Contribution : 10.6096 % ||T1||/||T2|| : 2.9027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.894200 | | 1 3 | 3 2 | 82 | | 0.217086 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.107040 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074319 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084273 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.199097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.189093 Printed all double excitations greater than 0.065145 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162474 4.421148 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162471 4.421050 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 -460.165863522937002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0477 % Double Excitation Contribution : 11.9523 % ||T1||/||T2|| : 2.7142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.919298 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.258835 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.084766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.187668 Printed all double excitations greater than 0.069144 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.525377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475168304 4.0141371502 2 0.4584174707 12.4741739240 3 0.5055945760 13.7579282618 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.180817296951773 @@ 3 2 -459.869916656673581 @@ 3 3 -459.822739551387201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2138 % Double Excitation Contribution (+/-): 0.1822 % / 2.6039 % ||T1||/||T2|| : 5.9069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.961327 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.118221 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.043175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4559 % Double Excitation Contribution (+/-): 0.7021 % / 3.8420 % ||T1||/||T2|| : 4.5833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.200342 | | 1 3 | 2 2 | 81 | | 0.873574 | | 1 3 | 3 2 | 82 | | 0.354861 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.119282 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.064243 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.107829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195403 Printed all double excitations greater than 0.042634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9122 % Double Excitation Contribution (+/-): 0.8554 % / 47.2324 % ||T1||/||T2|| : 1.0390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.219058 | | 1 3 | 2 2 | 81 | | -0.505657 | | 1 3 | 3 2 | 82 | | 0.262682 | | 1 3 | 4 2 | 83 | | -0.160410 | | 1 3 | 6 2 | 85 | | 0.319492 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.646913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.144100 Printed all double excitations greater than 0.138691 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= 0.505595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147580 4.015865 2 0.458472 12.475649 3 0.506074 13.770984 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= 0.506074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147580 4.015853 2 0.458472 12.475667 3 0.506066 13.770752 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.822268289851706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2209 % Double Excitation Contribution (+/-): 0.1819 % / 2.5971 % ||T1||/||T2|| : 5.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.961376 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.117993 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.043138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197201 Printed all double excitations greater than 0.033341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5012 % Double Excitation Contribution (+/-): 0.6965 % / 3.8023 % ||T1||/||T2|| : 4.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.199684 | | 1 3 | 2 2 | 81 | | 0.873965 | | 1 3 | 3 2 | 82 | | 0.354767 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.118158 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.063907 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.107439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195449 Printed all double excitations greater than 0.042421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1240 % Double Excitation Contribution (+/-): 0.8532 % / 47.0228 % ||T1||/||T2|| : 1.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.218417 | | 1 3 | 2 2 | 81 | | -0.503223 | | 1 3 | 3 2 | 82 | | 0.271636 | | 1 3 | 4 2 | 83 | | -0.160669 | | 1 3 | 6 2 | 85 | | 0.319271 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.645376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.144394 Printed all double excitations greater than 0.138385 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= 0.458472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147725 4.019803 2 0.458597 12.479062 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= 0.458597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147725 4.019802 2 0.458597 12.479070 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 -459.869736745169121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2375 % Double Excitation Contribution (+/-): 0.1812 % / 2.5813 % ||T1||/||T2|| : 5.9329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.961492 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.117476 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.043042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6043 % Double Excitation Contribution (+/-): 0.6838 % / 3.7119 % ||T1||/||T2|| : 4.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.198152 | | 1 3 | 2 2 | 81 | | 0.874800 | | 1 3 | 3 2 | 82 | | 0.354639 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.115585 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.063156 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.106541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041932 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148604 4.043723 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148604 4.043713 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 -460.179730409236640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3278 % Double Excitation Contribution (+/-): 0.1773 % / 2.4949 % ||T1||/||T2|| : 6.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.962088 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.114657 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.042478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032694 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.645989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5340535682 14.5323368335 2 0.5894044386 16.0385106345 3 0.5902610052 16.0618189957 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.794280559163724 @@ 4 2 -459.738929688755888 @@ 4 3 -459.738073122214132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8685 % Double Excitation Contribution : 99.1315 % ||T1||/||T2|| : 0.0936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.050228 | | 2 3 | 2 2 | 52 | | 0.040755 | | 3 2 | 1 2 | 31 | | -0.050228 | | 3 2 | 2 2 | 32 | | 0.040755 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.935128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.018639 Printed all double excitations greater than 0.199130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9420 % Double Excitation Contribution : 6.0580 % ||T1||/||T2|| : 3.9379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.675327 | | 3 2 | 1 2 | 31 | | 0.675327 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.055196 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057846 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.065681 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.065681 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193847 Printed all double excitations greater than 0.049226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4042 % Double Excitation Contribution : 5.5958 % ||T1||/||T2|| : 4.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.672930 | | 3 2 | 1 2 | 31 | | 0.672930 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.065312 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.065312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047311 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= 0.590261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537314 14.621056 2 0.589477 16.040481 3 0.590307 16.063067 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.738027262063667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9647 % Double Excitation Contribution : 99.0353 % ||T1||/||T2|| : 0.0987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.054109 | | 2 3 | 2 2 | 52 | | 0.041614 | | 3 2 | 1 2 | 31 | | -0.054109 | | 3 2 | 2 2 | 32 | | 0.041614 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.933751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.019644 Printed all double excitations greater than 0.199033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9359 % Double Excitation Contribution : 6.0641 % ||T1||/||T2|| : 3.9358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.675259 | | 3 2 | 1 2 | 31 | | 0.675259 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.058214 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057712 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.065314 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.065314 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193841 Printed all double excitations greater than 0.049251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4330 % Double Excitation Contribution : 5.5670 % ||T1||/||T2|| : 4.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.673038 | | 3 2 | 1 2 | 31 | | 0.673038 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.064908 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.064908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.194353 Printed all double excitations greater than 0.047189 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= 0.589477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537358 14.622265 2 0.589477 16.040497 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 -459.738856705520618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9658 % Double Excitation Contribution : 99.0342 % ||T1||/||T2|| : 0.0988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.054163 | | 2 3 | 2 2 | 52 | | 0.041605 | | 3 2 | 1 2 | 31 | | -0.054163 | | 3 2 | 2 2 | 32 | | 0.041605 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.933746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.019655 Printed all double excitations greater than 0.199032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9353 % Double Excitation Contribution : 6.0647 % ||T1||/||T2|| : 3.9356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.675257 | | 3 2 | 1 2 | 31 | | 0.675257 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.058259 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057712 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.065314 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.065314 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193840 Printed all double excitations greater than 0.049253 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540216 14.700016 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540063 14.695870 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540071 14.696092 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 -459.788262674543148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0633 % Double Excitation Contribution : 98.9367 % ||T1||/||T2|| : 0.1037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.057804 | | 2 3 | 2 2 | 52 | | 0.042494 | | 3 2 | 1 2 | 31 | | -0.057804 | | 3 2 | 2 2 | 32 | | 0.042494 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.932512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.020623 Printed all double excitations greater than 0.198934 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.602405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4848817414 13.1943033628 2 0.5707763075 15.5316134008 3 0.5925326036 16.1236323331 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.843452385939372 @@ 4 2 -459.757557819901137 @@ 4 3 -459.735801523793668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2207 % Double Excitation Contribution (+/-): 0.2692 % / 98.5101 % ||T1||/||T2|| : 0.1112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.054175 | | 2 3 | 2 2 | 52 | | -0.052498 | | 3 2 | 1 2 | 31 | | -0.054175 | | 3 2 | 2 2 | 32 | | 0.052498 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.932825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.022097 Printed all double excitations greater than 0.198776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5769 % Double Excitation Contribution (+/-): 0.2539 % / 1.1692 % ||T1||/||T2|| : 8.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686444 | | 3 2 | 1 2 | 31 | | 0.686444 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.033374 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.033374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2637 % Double Excitation Contribution (+/-): 0.2863 % / 1.4500 % ||T1||/||T2|| : 7.5229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.688232 | | 3 2 | 1 2 | 31 | | 0.688232 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028089 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.034019 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.034019 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026354 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= 0.592533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485466 13.210200 2 0.570767 15.531371 3 0.592524 16.123396 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.735810197920671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2340 % Double Excitation Contribution (+/-): 0.2698 % / 98.4962 % ||T1||/||T2|| : 0.1118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.054663 | | 2 3 | 2 2 | 52 | | -0.052611 | | 3 2 | 1 2 | 31 | | -0.054663 | | 3 2 | 2 2 | 32 | | 0.052611 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.932592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.022217 Printed all double excitations greater than 0.198762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5769 % Double Excitation Contribution (+/-): 0.2539 % / 1.1692 % ||T1||/||T2|| : 8.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686444 | | 3 2 | 1 2 | 31 | | 0.686444 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.033374 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.033374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2636 % Double Excitation Contribution (+/-): 0.2863 % / 1.4501 % ||T1||/||T2|| : 7.5226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.688228 | | 3 2 | 1 2 | 31 | | 0.688228 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028089 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.034021 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.034021 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026355 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= 0.570767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486732 13.244649 2 0.570794 15.532102 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.757539850188152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2668 % Double Excitation Contribution (+/-): 0.2709 % / 98.4624 % ||T1||/||T2|| : 0.1133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.055678 | | 2 3 | 2 2 | 52 | | -0.053076 | | 3 2 | 1 2 | 31 | | -0.055678 | | 3 2 | 2 2 | 32 | | 0.053076 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.932098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.022510 Printed all double excitations greater than 0.198729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5802 % Double Excitation Contribution (+/-): 0.2531 % / 1.1667 % ||T1||/||T2|| : 8.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686453 | | 3 2 | 1 2 | 31 | | 0.686453 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.033314 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023831 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491326 13.369653 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491087 13.363158 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491099 13.363493 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 -459.837234786299518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3921 % Double Excitation Contribution (+/-): 0.2747 % / 98.3332 % ||T1||/||T2|| : 0.1188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.059774 | | 2 3 | 2 2 | 52 | | -0.054403 | | 3 2 | 1 2 | 31 | | -0.059774 | | 3 2 | 2 2 | 32 | | 0.054403 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.930320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.023598 Printed all double excitations greater than 0.198603 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0464430404 Total MP2 energy: -460.2975815783 Total CC2 energy: -460.2990179720 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3537426 | 9.62583 | 77637.522 | 97.02 | | ^1A1 | 2 | 0.5931801 | 16.14125 | 130187.987 | 96.49 | | ^1A1 | 3 | 0.5964438 | 16.23006 | 130904.286 | 97.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1876381 | 5.10589 | 41181.797 | 99.53 | | ^3A1 | 2 | 0.5441807 | 14.80791 | 119433.863 | 99.30 | | ^3A1 | 3 | 0.5474215 | 14.89610 | 120145.128 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1767549 | 4.80975 | 38793.226 | 95.24 | | ^1B1 | 2 | 0.4803872 | 13.07200 | 105432.808 | 95.02 | | ^1B1 | 3 | 0.5441129 | 14.80607 | 119418.984 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1573804 | 4.28254 | 34541.001 | 98.84 | | ^3B1 | 2 | 0.4652160 | 12.65917 | 102103.113 | 98.51 | | ^3B1 | 3 | 0.5271265 | 14.34384 | 115690.895 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1767549 | 4.80975 | 38793.226 | 95.24 | | ^1B2 | 2 | 0.4803872 | 13.07200 | 105432.808 | 95.02 | | ^1B2 | 3 | 0.5441129 | 14.80607 | 119418.984 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1573804 | 4.28254 | 34541.001 | 98.84 | | ^3B2 | 2 | 0.4652160 | 12.65917 | 102103.113 | 98.51 | | ^3B2 | 3 | 0.5271265 | 14.34384 | 115690.895 | 98.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5964430 | 16.23004 | 130904.117 | 96.95 | | ^1A2 | 2 | 0.5980917 | 16.27490 | 131265.947 | 97.06 | | ^1A2 | 3 | 0.6544939 | 17.80968 | 143644.799 | 97.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5760586 | 15.67535 | 126430.246 | 99.15 | | ^3A2 | 2 | 0.6001434 | 16.33073 | 131716.246 | 99.02 | | ^3A2 | 3 | 0.6275012 | 17.07518 | 137720.584 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9452753913 2 ^1A1 -459.7058378500 3 ^1A1 -459.7025741556 1 ^3A1 -460.1113798984 2 ^3A1 -459.7548372459 3 ^3A1 -459.7515964828 1 ^1B1 -460.1222630285 2 ^1B1 -459.8186307469 3 ^1B1 -459.7549050413 1 ^3B1 -460.1416375905 2 ^3B1 -459.8338019557 3 ^3B1 -459.7718914659 1 ^1B2 -460.1222630285 2 ^1B2 -459.8186307469 3 ^1B2 -459.7549050413 1 ^3B2 -460.1416375905 2 ^3B2 -459.8338019557 3 ^3B2 -459.7718914659 1 ^1A2 -459.7025749231 2 ^1A2 -459.7009263055 3 ^1A2 -459.6445241065 1 ^3A2 -459.7229593777 2 ^3A2 -459.6988745918 3 ^3A2 -459.6715168164 Total SCF energy: -460.0464430404 Total RSTAR energy: -460.2990179720 Total CCSD energy: -460.3182238543 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3518156 | 9.57339 | 77214.599 | 94.50 | | ^1A1 | 2 | 0.5775228 | 15.71519 | 126751.599 | 68.86 | | ^1A1 | 3 | 0.5909226 | 16.07982 | 129692.528 | 80.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1878211 | 5.11087 | 41221.968 | 99.36 | | ^3A1 | 2 | 0.5430285 | 14.77656 | 119180.982 | 98.91 | | ^3A1 | 3 | 0.5445895 | 14.81903 | 119523.580 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1688666 | 4.59509 | 37061.925 | 90.57 | | ^1B1 | 2 | 0.4789925 | 13.03405 | 105126.707 | 92.66 | | ^1B1 | 3 | 0.5410656 | 14.72314 | 118750.167 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1528991 | 4.16060 | 33557.479 | 97.89 | | ^3B1 | 2 | 0.4634057 | 12.60991 | 101705.790 | 97.85 | | ^3B1 | 3 | 0.5253770 | 14.29624 | 115306.931 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1688666 | 4.59509 | 37061.925 | 90.57 | | ^1B2 | 2 | 0.4789925 | 13.03405 | 105126.707 | 92.66 | | ^1B2 | 3 | 0.5410656 | 14.72314 | 118750.167 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1528991 | 4.16060 | 33557.479 | 97.89 | | ^3B2 | 2 | 0.4634057 | 12.60991 | 101705.790 | 97.85 | | ^3B2 | 3 | 0.5253770 | 14.29624 | 115306.931 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5910258 | 16.08263 | 129715.178 | 95.21 | | ^1A2 | 2 | 0.5922538 | 16.11605 | 129984.678 | 95.50 | | ^1A2 | 3 | 0.6459886 | 17.57824 | 141778.101 | 47.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5722734 | 15.57235 | 125599.485 | 98.87 | | ^3A2 | 2 | 0.5922320 | 16.11545 | 129979.889 | 95.93 | | ^3A2 | 3 | 0.6024046 | 16.39226 | 132212.522 | 64.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9664082506 2 ^1A1 -459.7407010717 3 ^1A1 -459.7273012093 1 ^3A1 -460.1304027480 2 ^3A1 -459.7751953411 3 ^3A1 -459.7736343466 1 ^1B1 -460.1493572994 2 ^1B1 -459.8392313278 3 ^1B1 -459.7771582774 1 ^3B1 -460.1653247280 2 ^3B1 -459.8548181731 3 ^3B1 -459.7928468163 1 ^1B2 -460.1493572994 2 ^1B2 -459.8392313278 3 ^1B2 -459.7771582774 1 ^3B2 -460.1653247280 2 ^3B2 -459.8548181731 3 ^3B2 -459.7928468163 1 ^1A2 -459.7271980106 2 ^1A2 -459.7259700770 3 ^1A2 -459.6722352906 1 ^3A2 -459.7459504899 2 ^3A2 -459.7259918968 3 ^3A2 -459.7158192723 Total SCF energy: -460.0464430404 Total RSTAR energy: -460.3182238543 Total CC3 energy: -460.3283341274 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3473293 | 9.45131 | 76229.959 | 93.39 | | ^1A1 | 2 | 0.5340650 | 14.53265 | 117213.729 | 38.80 | | ^1A1 | 3 | 0.5826517 | 15.85476 | 127877.277 | 86.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1893864 | 5.15347 | 41565.508 | 99.28 | | ^3A1 | 2 | 0.5415184 | 14.73547 | 118849.555 | 98.53 | | ^3A1 | 3 | 0.5434508 | 14.78805 | 119273.655 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1624706 | 4.42105 | 35658.176 | 88.05 | | ^1B1 | 2 | 0.4742243 | 12.90430 | 104080.196 | 89.39 | | ^1B1 | 3 | 0.5374047 | 14.62353 | 117946.703 | 88.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1486037 | 4.04371 | 32614.746 | 97.33 | | ^3B1 | 2 | 0.4585974 | 12.47907 | 100650.490 | 95.60 | | ^3B1 | 3 | 0.5060658 | 13.77075 | 111068.612 | 52.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1624706 | 4.42105 | 35658.176 | 88.05 | | ^1B2 | 2 | 0.4742243 | 12.90430 | 104080.196 | 89.39 | | ^1B2 | 3 | 0.5374047 | 14.62353 | 117946.703 | 88.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1486037 | 4.04371 | 32614.746 | 97.33 | | ^3B2 | 2 | 0.4585974 | 12.47907 | 100650.490 | 95.60 | | ^3B2 | 3 | 0.5060658 | 13.77075 | 111068.612 | 52.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5400715 | 14.69609 | 118531.982 | 1.06 | | ^1A2 | 2 | 0.5894774 | 16.04050 | 129375.339 | 93.94 | | ^1A2 | 3 | 0.5903069 | 16.06307 | 129557.380 | 94.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4910993 | 13.36349 | 107783.846 | 1.39 | | ^3A2 | 2 | 0.5707943 | 15.53210 | 125274.862 | 98.58 | | ^3A2 | 3 | 0.5925239 | 16.12340 | 130043.970 | 98.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9810048753 2 ^1A1 -459.7942690779 3 ^1A1 -459.7456823776 1 ^3A1 -460.1389477349 2 ^3A1 -459.7868157053 3 ^3A1 -459.7848833644 1 ^1B1 -460.1658635229 2 ^1B1 -459.8541098553 3 ^1B1 -459.7909294005 1 ^3B1 -460.1797304092 2 ^3B1 -459.8697367452 3 ^3B1 -459.8222682899 1 ^1B2 -460.1658635229 2 ^1B2 -459.8541098553 3 ^1B2 -459.7909294005 1 ^3B2 -460.1797304092 2 ^3B2 -459.8697367452 3 ^3B2 -459.8222682899 1 ^1A2 -459.7882626745 2 ^1A2 -459.7388567055 3 ^1A2 -459.7380272621 1 ^3A2 -459.8372347863 2 ^3A2 -459.7575398502 3 ^3A2 -459.7358101979 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6450.282 1632.418 Date and time (Linux) : Thu Jan 16 10:32:36 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 47 minutes 31 seconds Total wall time used in DALTON: 27 minutes 13 seconds Date and time (Linux) : Thu Jan 16 10:32:36 2020 Host name : nazare094.cluster