************************************************************************ *************** 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) : Wed Oct 9 17:21:29 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- 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-pVDZ" 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 ---------------------------- 3 : 0.00000000 0.00000000 -0.26376836 Isotope 1 1 : 0.00000000 0.00000000 1.83623164 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 --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2637683625 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.088264 0.000000 1.000000 0.000000 IC 1.088264 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 464390.20 MHz ( 15.490390 cm-1) @ Nuclear repulsion energy : 1.428571428571 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 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 1.04492655 2.65593820 8.85925623 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.02 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: 4 1 1 0 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 -2.507868 -0.567585 -0.162624 -0.065923 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:21:29 2019 Host name : nazare086.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 4 @ 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 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 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 -7.89933230860 4.71D-01 -7.90D+00 2 0 0 0 Virial theorem: -V/T = 1.932047 @ MULPOP Li 0.59; H -0.59; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.92270747934 1.28D-01 -2.34D-02 2 0 0 0 Virial theorem: -V/T = 1.954851 @ MULPOP Li 0.03; H -0.03; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.92523189113 2.72D-02 -2.52D-03 2 0 0 0 Virial theorem: -V/T = 1.960149 @ MULPOP Li -0.14; H 0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.92552138844 6.52D-03 -2.89D-04 2 0 0 0 Virial theorem: -V/T = 1.960812 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 5 -7.92554630389 1.48D-03 -2.49D-05 2 0 0 0 Virial theorem: -V/T = 1.960931 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 6 -7.92554769000 1.46D-04 -1.39D-06 2 0 0 0 Virial theorem: -V/T = 1.960971 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 7 -7.92554769938 1.80D-05 -9.38D-09 2 0 0 0 Virial theorem: -V/T = 1.960978 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 8 -7.92554769948 2.03D-06 -9.75D-11 2 0 0 0 Virial theorem: -V/T = 1.960978 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 9 -7.92554769948 3.26D-07 -1.35D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.925547699482 3.26D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43216581 -0.32125287 0.00766529 0.09519612 0.14948249 0.32898200 0.37597935 0.68745953 0.93288040 1.27117201 2.22286479 2 B1 0.04590400 0.18487028 0.36958934 1.81234581 3 B2 0.04590400 0.18487028 0.36958934 1.81234581 4 A2 0.37597935 E(LUMO) : 0.00766529 au (symmetry 1) - E(HOMO) : -0.32125287 au (symmetry 1) ------------------------------------------ gap : 0.32891816 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.925547699482 @ Nuclear repulsion: 1.428571428571 @ Electronic energy: -9.354119128053 @ Final gradient norm: 0.000000326205 Date and time (Linux) : Wed Oct 9 17:21:29 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9893 -0.0312 -0.0611 0.0313 0.1357 -0.1007 0.0000 2 Li :s -0.0171 0.4697 0.0336 0.0839 0.6890 -0.2828 -0.0000 3 Li :s -0.0006 0.0413 0.8781 -0.7793 -1.4632 0.3508 -0.0000 4 Li :pz -0.0186 0.4152 -0.1122 0.4145 -1.0218 -0.3234 -0.0000 5 Li :pz 0.0042 -0.0440 -0.5139 -1.0582 0.4150 0.1976 0.0000 6 Li :dxx 0.0014 -0.0256 -0.0345 0.0114 0.1526 -0.3244 -0.5000 7 Li :dyy 0.0014 -0.0256 -0.0345 0.0114 0.1526 -0.3244 0.5000 8 Li :dzz -0.0032 0.0369 0.0230 0.0310 0.1123 0.4657 0.0000 9 H :s 0.0234 0.7797 -0.1362 0.1630 0.0372 0.1739 -0.0000 10 H :s 0.0091 -0.3596 -0.1401 0.2368 0.5492 -0.1088 -0.0000 11 H :pz -0.0013 -0.0274 0.0140 -0.0103 -0.0526 -0.0130 0.0000 Orbital 8 9 10 11 1 Li :s 0.5001 0.1315 2.8224 3.3541 2 Li :s 2.5910 1.2693 7.0045 7.7730 3 Li :s 0.5504 0.0878 -0.7588 -0.6311 4 Li :pz -0.5330 -0.0966 3.6240 3.4882 5 Li :pz 0.2029 -0.2856 -0.4127 -0.4334 6 Li :dxx -0.7784 -0.5906 -1.0038 -1.1320 7 Li :dyy -0.7784 -0.5906 -1.0038 -1.1320 8 Li :dzz -1.0676 -0.5037 0.3680 -0.1253 9 H :s 0.8809 -2.2916 -0.7481 -0.1645 10 H :s -0.4499 3.0434 -5.1830 -5.5730 11 H :pz 0.0087 0.1615 -0.3985 1.1335 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0541 -1.2739 0.1344 -0.3524 2 Li :px 0.9631 0.8481 -0.0398 0.1383 3 Li :dxz -0.0515 0.0993 1.0004 -0.3458 4 H :px 0.0116 -0.0048 -0.0195 1.1006 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0541 -1.2739 0.1344 -0.3524 2 Li :py 0.9631 0.8481 -0.0398 0.1383 3 Li :dyz -0.0515 0.0993 1.0004 -0.3458 4 H :py 0.0116 -0.0048 -0.0195 1.1006 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:29 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4322 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -7.9496839754569635 Iter. 1: Coupled cluster CC2 energy : -7.9496830593037151 Iter. 2: Coupled cluster CC2 energy : -7.9497458986254035 Iter. 3: Coupled cluster CC2 energy : -7.9497528312176975 Iter. 4: Coupled cluster CC2 energy : -7.9497514452319917 Iter. 5: Coupled cluster CC2 energy : -7.9497516062924536 Iter. 6: Coupled cluster CC2 energy : -7.9497516194410904 Iter. 7: Coupled cluster CC2 energy : -7.9497516208542853 CC2 energy converged to within 0.10D-07 is -7.949751620854 Final 2-norm of the CC vector function: 8.76509374D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9255476995 Total MP2 energy: -7.9496839755 Total CC2 energy: -7.9497516209 +--------------------------------------------+ ! 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: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1516276309 4.1259977224 2 0.2568075838 6.9880898306 3 0.2889263917 7.8620870541 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.798123989911335 @@ 1 2 -7.692944037061592 @@ 1 3 -7.660825229111007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5588 % Double Excitation Contribution : 3.4412 % ||T1||/||T2|| : 5.2972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.923121 | | 1 1 | 3 1 | 3 | | 0.301043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.081533 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.109240 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.077344 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.046235 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.056421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0853 % Double Excitation Contribution : 2.9147 % ||T1||/||T2|| : 5.7714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.967443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050634 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116199 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.054068 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.055385 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.056342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1830 % Double Excitation Contribution : 3.8170 % ||T1||/||T2|| : 5.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.315149 | | 1 1 | 3 1 | 3 | | 0.917016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043150 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.088594 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.103873 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.079138 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.045426 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196146 Printed all double excitations greater than 0.039074 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323728518 3.6020485295 2 0.2265180534 6.1638697811 3 0.2887956980 7.8585306957 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.817378769045360 @@ 1 2 -7.723233567472207 @@ 1 3 -7.660955922881015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5169 % Double Excitation Contribution (+/-): 0.0000 % / 0.4831 % ||T1||/||T2|| : 14.3523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.880988 | | 1 1 | 2 1 | 2 | | -0.345293 | | 1 1 | 3 1 | 3 | | 0.263831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036337 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035427 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.022767 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.029189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3708 % Double Excitation Contribution (+/-): 0.0000 % / 0.6292 % ||T1||/||T2|| : 12.5676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.304774 | | 1 1 | 2 1 | 2 | | 0.905082 | | 1 1 | 3 1 | 3 | | 0.230321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053075 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017026 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026158 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.030169 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0949 % Double Excitation Contribution (+/-): 0.0000 % / 0.9051 % ||T1||/||T2|| : 10.4635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.331432 | | 1 1 | 3 1 | 3 | | 0.926446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036685 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.035312 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.049622 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.039138 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.025437 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019027 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1907421083 5.1903567947 2 0.2952867847 8.0351621511 3 0.4617668943 12.5653163760 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.759009512529243 @@ 2 2 -7.654464836136703 @@ 2 3 -7.487984726564542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7581 % Double Excitation Contribution : 4.2419 % ||T1||/||T2|| : 4.7513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.899178 | | 2 1 | 2 1 | 2 | | -0.383356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089130 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.114201 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082531 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.055739 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.061361 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3352 % Double Excitation Contribution : 3.6648 % ||T1||/||T2|| : 5.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.382165 | | 2 1 | 2 1 | 2 | | 0.903586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040041 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070153 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.072892 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.082797 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.086343 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.062720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0587 % Double Excitation Contribution : 2.9413 % ||T1||/||T2|| : 5.7444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.984006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.037928 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.037685 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.053893 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084342 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.068293 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.062135 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.068909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034301 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1672253978 4.5504345483 2 0.2795397481 7.6066634870 3 0.4169744320 11.3464514754 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.782526223087358 @@ 2 2 -7.670211872773310 @@ 2 3 -7.532777188835329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4872 % Double Excitation Contribution (+/-): 0.0000 % / 0.5128 % ||T1||/||T2|| : 13.9289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.820189 | | 2 1 | 2 1 | 2 | | -0.532194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026229 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040220 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027477 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.022603 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.026063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1769 % Double Excitation Contribution (+/-): 0.0000 % / 0.8231 % ||T1||/||T2|| : 10.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.554664 | | 2 1 | 2 1 | 2 | | 0.807175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028481 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041485 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026583 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.021958 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022077 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027756 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.038575 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.025868 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.018885 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.022457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4244 % Double Excitation Contribution (+/-): 0.0000 % / 0.5756 % ||T1||/||T2|| : 13.1433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.250661 | | 2 1 | 3 1 | 3 | | 0.961858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019173 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017926 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032086 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038068 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030570 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.018413 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015173 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1907421083 5.1903567947 2 0.2952867847 8.0351621511 3 0.4617668943 12.5653163760 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.759009512529242 @@ 3 2 -7.654464836136704 @@ 3 3 -7.487984726564542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7581 % Double Excitation Contribution : 4.2419 % ||T1||/||T2|| : 4.7513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.899178 | | 3 1 | 2 1 | 2 | | -0.383356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089130 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.114201 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082531 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.055739 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.061361 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3352 % Double Excitation Contribution : 3.6648 % ||T1||/||T2|| : 5.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.382165 | | 3 1 | 2 1 | 2 | | 0.903586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040041 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070153 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.072892 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.082797 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.086343 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.062720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0587 % Double Excitation Contribution : 2.9413 % ||T1||/||T2|| : 5.7444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.984006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.037928 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.037685 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.053893 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084342 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.068293 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.062135 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.068909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034301 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1672253978 4.5504345483 2 0.2795397481 7.6066634870 3 0.4169744320 11.3464514754 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.782526223087357 @@ 3 2 -7.670211872773310 @@ 3 3 -7.532777188835329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4872 % Double Excitation Contribution (+/-): 0.0000 % / 0.5128 % ||T1||/||T2|| : 13.9289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.820189 | | 3 1 | 2 1 | 2 | | -0.532194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026229 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040220 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027477 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.022603 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.026063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1769 % Double Excitation Contribution (+/-): 0.0000 % / 0.8231 % ||T1||/||T2|| : 10.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.554664 | | 3 1 | 2 1 | 2 | | 0.807175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028481 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041485 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026583 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.021958 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022077 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027756 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.038575 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.025868 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.018885 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.022457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4244 % Double Excitation Contribution (+/-): 0.0000 % / 0.5756 % ||T1||/||T2|| : 13.1433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.250661 | | 3 1 | 3 1 | 3 | | 0.961858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019173 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017926 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032086 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038068 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030570 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.018413 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015173 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4473932346 12.1741891994 2 0.7348919980 19.9974285111 3 0.8732800280 23.7631583651 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.502358386262132 @@ 4 2 -7.214859622827145 @@ 4 3 -7.076471592841383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6216 % Double Excitation Contribution : 4.3784 % ||T1||/||T2|| : 4.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045979 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043404 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043404 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.056720 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.079639 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.095149 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.094393 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.050973 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.062717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.977863 Printed all double excitations greater than 0.041849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1833 % Double Excitation Contribution : 99.8167 % ||T1||/||T2|| : 0.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.042818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008564 Printed all double excitations greater than 0.199817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707101 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4447147108 12.1013028600 2 0.7343137363 19.9816932080 3 0.8732812622 23.7631919488 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.505036910032489 @@ 4 2 -7.215437884595371 @@ 4 3 -7.076470358665921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4266 % Double Excitation Contribution (+/-): 0.0000 % / 0.5734 % ||T1||/||T2|| : 13.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.997129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.031144 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.042762 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.035028 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.022939 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.030831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.997129 Printed all double excitations greater than 0.015145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0012 % Double Excitation Contribution (+/-): 0.0000 % / 99.9988 % ||T1||/||T2|| : 0.0034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.003431 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999994 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000686 Printed all double excitations greater than 0.199999 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.9497516208542853 Iter. 1: Coupled cluster CCSD energy : -7.9560406125113330 Iter. 2: Coupled cluster CCSD energy : -7.9587150179760560 Iter. 3: Coupled cluster CCSD energy : -7.9588138030423510 Iter. 4: Coupled cluster CCSD energy : -7.9588617463803688 Iter. 5: Coupled cluster CCSD energy : -7.9588584234958324 Iter. 6: Coupled cluster CCSD energy : -7.9588580183748494 Iter. 7: Coupled cluster CCSD energy : -7.9588599676362177 Iter. 8: Coupled cluster CCSD energy : -7.9588603593606573 Iter. 9: Coupled cluster CCSD energy : -7.9588602695310087 Iter. 10: Coupled cluster CCSD energy : -7.9588602207529036 Iter. 11: Coupled cluster CCSD energy : -7.9588602192428519 CCSD energy converged to within 0.10D-07 is -7.958860219243 Final 2-norm of the CC vector function: 2.57766513D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9255476995 Total RSTAR energy: -7.9497516209 Total CCSD energy: -7.9588602192 +--------------------------------------------+ ! 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: 75 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 0.1427465858 3.8843321896 2 0.2471245923 6.7246022290 3 0.2824625346 7.6861965551 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.816113633489921 @@ 1 2 -7.711735626936204 @@ 1 3 -7.676397684601016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5898 % Double Excitation Contribution : 8.4102 % ||T1||/||T2|| : 3.3001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.895914 | | 1 1 | 3 1 | 3 | | 0.296335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105243 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164620 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.123218 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.078270 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.112745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191405 Printed all double excitations greater than 0.058001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6850 % Double Excitation Contribution : 7.3150 % ||T1||/||T2|| : 3.5596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.939724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086965 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162697 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098264 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.100478 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.116344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1056 % Double Excitation Contribution : 7.8944 % ||T1||/||T2|| : 3.4157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.318964 | | 1 1 | 3 1 | 3 | | 0.891151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.102616 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.148327 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.119616 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.081361 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.114609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191943 Printed all double excitations greater than 0.056194 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1298926043 3.5345575622 2 0.2226860976 6.0595969591 3 0.2818577607 7.6697398180 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.828967614922195 @@ 1 2 -7.736174121675397 @@ 1 3 -7.677002458577078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7919 % Double Excitation Contribution (+/-): 0.0000 % / 1.2081 % ||T1||/||T2|| : 9.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.888806 | | 1 1 | 2 1 | 2 | | -0.313706 | | 1 1 | 3 1 | 3 | | 0.272572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055042 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050987 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040119 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4750 % Double Excitation Contribution (+/-): 0.0000 % / 1.5250 % ||T1||/||T2|| : 8.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.252218 | | 1 1 | 2 1 | 2 | | 0.918244 | | 1 1 | 3 1 | 3 | | 0.226036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044765 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.043852 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8886 % Double Excitation Contribution (+/-): 0.0000 % / 2.1114 % ||T1||/||T2|| : 6.8090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.334654 | | 1 1 | 3 1 | 3 | | 0.917293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040129 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055354 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074081 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.059658 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.042881 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.057685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197877 Printed all double excitations greater than 0.029061 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1816357930 4.9425613485 2 0.2874839577 7.8228364268 3 0.4516119040 12.2889850345 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.777224426283952 @@ 2 2 -7.671376261558132 @@ 2 3 -7.507248315206513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8791 % Double Excitation Contribution : 9.1209 % ||T1||/||T2|| : 3.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.869748 | | 2 1 | 2 1 | 2 | | -0.386890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7113 % Double Excitation Contribution : 8.2887 % ||T1||/||T2|| : 3.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.392646 | | 2 1 | 2 1 | 2 | | 0.872954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7688 % Double Excitation Contribution : 8.2312 % ||T1||/||T2|| : 3.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.955834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191592 Printed all double excitations greater than 0.057380 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1626691214 4.4264519609 2 0.2737185385 7.4482603171 3 0.4106572465 11.1745521120 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.796191097866378 @@ 2 2 -7.685141680720169 @@ 2 3 -7.548202972783909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4202 % Double Excitation Contribution (+/-): 0.0000 % / 1.5798 % ||T1||/||T2|| : 7.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.824415 | | 2 1 | 2 1 | 2 | | -0.520000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0558 % Double Excitation Contribution (+/-): 0.0000 % / 1.9442 % ||T1||/||T2|| : 7.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.534992 | | 2 1 | 2 1 | 2 | | 0.815473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2123 % Double Excitation Contribution (+/-): 0.0000 % / 1.7877 % ||T1||/||T2|| : 7.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.224884 | | 2 1 | 3 1 | 3 | | 0.962329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026741 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1816357930 4.9425613485 2 0.2874839577 7.8228364268 3 0.4516119040 12.2889850345 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.777224426283952 @@ 3 2 -7.671376261558133 @@ 3 3 -7.507248315206513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8791 % Double Excitation Contribution : 9.1209 % ||T1||/||T2|| : 3.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.869748 | | 3 1 | 2 1 | 2 | | -0.386890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7113 % Double Excitation Contribution : 8.2887 % ||T1||/||T2|| : 3.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.392646 | | 3 1 | 2 1 | 2 | | 0.872954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7688 % Double Excitation Contribution : 8.2312 % ||T1||/||T2|| : 3.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.955834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191592 Printed all double excitations greater than 0.057380 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1626691214 4.4264519609 2 0.2737185385 7.4482603171 3 0.4106572465 11.1745521120 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.796191097866378 @@ 3 2 -7.685141680720172 @@ 3 3 -7.548202972783909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4202 % Double Excitation Contribution (+/-): 0.0000 % / 1.5798 % ||T1||/||T2|| : 7.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.824415 | | 3 1 | 2 1 | 2 | | -0.520000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0558 % Double Excitation Contribution (+/-): 0.0000 % / 1.9442 % ||T1||/||T2|| : 7.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.534992 | | 3 1 | 2 1 | 2 | | 0.815473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2123 % Double Excitation Contribution (+/-): 0.0000 % / 1.7877 % ||T1||/||T2|| : 7.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.224884 | | 3 1 | 3 1 | 3 | | 0.962329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026741 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.4345470925 11.8246278904 2 0.6075566710 16.5324580043 3 0.7105201899 19.3342378762 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.524313126776504 @@ 4 2 -7.351303548228585 @@ 4 3 -7.248340029348295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1496 % Double Excitation Contribution : 10.8504 % ||T1||/||T2|| : 2.8664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071651 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.071651 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.091920 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.066487 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.066487 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107041 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149731 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.119595 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.084653 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.116037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.944191 Printed all double excitations greater than 0.065880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4278 % Double Excitation Contribution : 98.5722 % ||T1||/||T2|| : 0.1204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.119490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.487556 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.458025 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.226963 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.458025 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.324042 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.226963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.119490 Printed all double excitations greater than 0.198567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.638795 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.289140 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.638795 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.289140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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 0.4356920652 11.8557841837 2 0.5881503168 16.0043842437 3 0.7154954720 19.4696221883 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.523168154033092 @@ 4 2 -7.370709902442087 @@ 4 3 -7.243364747269709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0207 % Double Excitation Contribution (+/-): 0.0000 % / 1.9793 % ||T1||/||T2|| : 7.0372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.990054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057166 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079190 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.062050 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.043485 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.061203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.472077 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.460011 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.241995 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.460005 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.370884 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.203571 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242001 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.203565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2248 % Double Excitation Contribution (+/-): 0.0000 % / 99.7752 % ||T1||/||T2|| : 0.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.047416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.637124 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.285752 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.637122 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.285761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009483 Printed all double excitations greater than 0.199775 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.9588602192428519 Iter. 1: Coupled cluster CC3 energy : -7.9588602230707739 CC3 energy converged to within 0.10D-07 is -7.958860223071 Final 2-norm of the CC vector function: 1.05382291D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9255476995 Total RSTAR energy: -7.9588602192 Total CC3 energy: -7.9588602231 +--------------------------------------------+ ! 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: 75 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= 0.282463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1427465897 3.8843322975 2 0.2471245903 6.7246021730 3 0.2824625372 7.6861966240 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.816113633350265 @@ 1 2 -7.711735632820184 @@ 1 3 -7.676397685896545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5898 % Double Excitation Contribution : 8.4102 % ||T1||/||T2|| : 3.3001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.895914 | | 1 1 | 3 1 | 3 | | 0.296335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105243 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164620 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.123218 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.078270 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.112745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191405 Printed all double excitations greater than 0.058001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6850 % Double Excitation Contribution : 7.3150 % ||T1||/||T2|| : 3.5596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.939724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086965 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162697 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098264 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.100478 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.116344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1056 % Double Excitation Contribution : 7.8944 % ||T1||/||T2|| : 3.4157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.318964 | | 1 1 | 3 1 | 3 | | 0.891151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.102616 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.148327 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.119616 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.081361 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.114609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191943 Printed all double excitations greater than 0.056194 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= 0.282463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142747 3.884332 2 0.247125 6.724602 3 0.282463 7.686197 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.676397685896545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5898 % Double Excitation Contribution : 8.4102 % ||T1||/||T2|| : 3.3001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.895914 | | 1 1 | 3 1 | 3 | | 0.296335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105243 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164620 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.123218 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.078270 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.112745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191405 Printed all double excitations greater than 0.058001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6850 % Double Excitation Contribution : 7.3150 % ||T1||/||T2|| : 3.5596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.939724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086965 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162697 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098264 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.100478 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.116344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1056 % Double Excitation Contribution : 7.8944 % ||T1||/||T2|| : 3.4157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.318964 | | 1 1 | 3 1 | 3 | | 0.891151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.102616 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.148327 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.119616 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.081361 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.114609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191943 Printed all double excitations greater than 0.056194 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= 0.247125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142747 3.884332 2 0.247125 6.724602 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.711735632820184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5898 % Double Excitation Contribution : 8.4102 % ||T1||/||T2|| : 3.3001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.895914 | | 1 1 | 3 1 | 3 | | 0.296335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105243 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164620 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.123218 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.078270 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.112745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191405 Printed all double excitations greater than 0.058001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6850 % Double Excitation Contribution : 7.3150 % ||T1||/||T2|| : 3.5596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.939724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086965 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162697 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098264 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.100478 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.116344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054092 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142747 3.884332 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.816113633350265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5898 % Double Excitation Contribution : 8.4102 % ||T1||/||T2|| : 3.3001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.895914 | | 1 1 | 3 1 | 3 | | 0.296335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105243 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164620 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.123218 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.078270 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.112745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191405 Printed all double excitations greater than 0.058001 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.281858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1298926049 3.5345575782 2 0.2226861025 6.0595970922 3 0.2818577623 7.6697398615 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.828967618163358 @@ 1 2 -7.736174120612371 @@ 1 3 -7.677002460806420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7919 % Double Excitation Contribution (+/-): 0.0000 % / 1.2081 % ||T1||/||T2|| : 9.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.888806 | | 1 1 | 2 1 | 2 | | -0.313706 | | 1 1 | 3 1 | 3 | | 0.272572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055042 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050987 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040119 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4750 % Double Excitation Contribution (+/-): 0.0000 % / 1.5250 % ||T1||/||T2|| : 8.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.252218 | | 1 1 | 2 1 | 2 | | 0.918244 | | 1 1 | 3 1 | 3 | | 0.226036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044765 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.043852 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8886 % Double Excitation Contribution (+/-): 0.0000 % / 2.1114 % ||T1||/||T2|| : 6.8090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.334654 | | 1 1 | 3 1 | 3 | | 0.917293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040129 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055354 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074081 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.059658 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.042881 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.057685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197877 Printed all double excitations greater than 0.029061 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= 0.281858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129893 3.534558 2 0.222686 6.059597 3 0.281858 7.669740 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.677002460806420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7919 % Double Excitation Contribution (+/-): 0.0000 % / 1.2081 % ||T1||/||T2|| : 9.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.888806 | | 1 1 | 2 1 | 2 | | -0.313706 | | 1 1 | 3 1 | 3 | | 0.272572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055042 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050987 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040119 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4750 % Double Excitation Contribution (+/-): 0.0000 % / 1.5250 % ||T1||/||T2|| : 8.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.252218 | | 1 1 | 2 1 | 2 | | 0.918244 | | 1 1 | 3 1 | 3 | | 0.226036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044765 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.043852 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8886 % Double Excitation Contribution (+/-): 0.0000 % / 2.1114 % ||T1||/||T2|| : 6.8090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.334654 | | 1 1 | 3 1 | 3 | | 0.917293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040129 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055354 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074081 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.059658 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.042881 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.057685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197877 Printed all double excitations greater than 0.029061 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= 0.222686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129893 3.534558 2 0.222686 6.059597 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.736174120612371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7919 % Double Excitation Contribution (+/-): 0.0000 % / 1.2081 % ||T1||/||T2|| : 9.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.888806 | | 1 1 | 2 1 | 2 | | -0.313706 | | 1 1 | 3 1 | 3 | | 0.272572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055042 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050987 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040119 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4750 % Double Excitation Contribution (+/-): 0.0000 % / 1.5250 % ||T1||/||T2|| : 8.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.252218 | | 1 1 | 2 1 | 2 | | 0.918244 | | 1 1 | 3 1 | 3 | | 0.226036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044765 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.043852 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024698 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129893 3.534558 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.828967618163358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7919 % Double Excitation Contribution (+/-): 0.0000 % / 1.2081 % ||T1||/||T2|| : 9.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.888806 | | 1 1 | 2 1 | 2 | | -0.313706 | | 1 1 | 3 1 | 3 | | 0.272572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055042 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050987 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040119 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.451612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1816357951 4.9425614077 2 0.2874839601 7.8228364913 3 0.4516119061 12.2889850909 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.777224427934445 @@ 2 2 -7.671376263015711 @@ 2 3 -7.507248316963913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8791 % Double Excitation Contribution : 9.1209 % ||T1||/||T2|| : 3.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.869748 | | 2 1 | 2 1 | 2 | | -0.386890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7113 % Double Excitation Contribution : 8.2887 % ||T1||/||T2|| : 3.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.392646 | | 2 1 | 2 1 | 2 | | 0.872954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7688 % Double Excitation Contribution : 8.2312 % ||T1||/||T2|| : 3.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.955834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191592 Printed all double excitations greater than 0.057380 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= 0.451612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181636 4.942561 2 0.287484 7.822836 3 0.451612 12.288985 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.507248316963913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8791 % Double Excitation Contribution : 9.1209 % ||T1||/||T2|| : 3.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.869748 | | 2 1 | 2 1 | 2 | | -0.386890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7113 % Double Excitation Contribution : 8.2887 % ||T1||/||T2|| : 3.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.392646 | | 2 1 | 2 1 | 2 | | 0.872954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7688 % Double Excitation Contribution : 8.2312 % ||T1||/||T2|| : 3.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.955834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191592 Printed all double excitations greater than 0.057380 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= 0.287484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181636 4.942561 2 0.287484 7.822836 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.671376263015711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8791 % Double Excitation Contribution : 9.1209 % ||T1||/||T2|| : 3.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.869748 | | 2 1 | 2 1 | 2 | | -0.386890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7113 % Double Excitation Contribution : 8.2887 % ||T1||/||T2|| : 3.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.392646 | | 2 1 | 2 1 | 2 | | 0.872954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057580 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181636 4.942561 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.777224427934445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8791 % Double Excitation Contribution : 9.1209 % ||T1||/||T2|| : 3.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.869748 | | 2 1 | 2 1 | 2 | | -0.386890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060402 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.410657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1626691233 4.4264520135 2 0.2737185399 7.4482603558 3 0.4106572488 11.1745521754 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.796191099759558 @@ 2 2 -7.685141683128133 @@ 2 3 -7.548202974283709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4202 % Double Excitation Contribution (+/-): 0.0000 % / 1.5798 % ||T1||/||T2|| : 7.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.824415 | | 2 1 | 2 1 | 2 | | -0.520000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0558 % Double Excitation Contribution (+/-): 0.0000 % / 1.9442 % ||T1||/||T2|| : 7.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.534992 | | 2 1 | 2 1 | 2 | | 0.815473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2123 % Double Excitation Contribution (+/-): 0.0000 % / 1.7877 % ||T1||/||T2|| : 7.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.224884 | | 2 1 | 3 1 | 3 | | 0.962329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026741 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= 0.410657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162669 4.426452 2 0.273719 7.448260 3 0.410657 11.174552 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.548202974283709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4202 % Double Excitation Contribution (+/-): 0.0000 % / 1.5798 % ||T1||/||T2|| : 7.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.824415 | | 2 1 | 2 1 | 2 | | -0.520000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0558 % Double Excitation Contribution (+/-): 0.0000 % / 1.9442 % ||T1||/||T2|| : 7.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.534992 | | 2 1 | 2 1 | 2 | | 0.815473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2123 % Double Excitation Contribution (+/-): 0.0000 % / 1.7877 % ||T1||/||T2|| : 7.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.224884 | | 2 1 | 3 1 | 3 | | 0.962329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026741 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= 0.273719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162669 4.426452 2 0.273719 7.448260 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.685141683128133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4202 % Double Excitation Contribution (+/-): 0.0000 % / 1.5798 % ||T1||/||T2|| : 7.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.824415 | | 2 1 | 2 1 | 2 | | -0.520000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0558 % Double Excitation Contribution (+/-): 0.0000 % / 1.9442 % ||T1||/||T2|| : 7.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.534992 | | 2 1 | 2 1 | 2 | | 0.815473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027887 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162669 4.426452 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.796191099759558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4202 % Double Excitation Contribution (+/-): 0.0000 % / 1.5798 % ||T1||/||T2|| : 7.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.824415 | | 2 1 | 2 1 | 2 | | -0.520000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025138 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.451612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1816357951 4.9425614077 2 0.2874839601 7.8228364913 3 0.4516119061 12.2889850909 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.777224427934445 @@ 3 2 -7.671376263015710 @@ 3 3 -7.507248316963913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8791 % Double Excitation Contribution : 9.1209 % ||T1||/||T2|| : 3.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.869748 | | 3 1 | 2 1 | 2 | | -0.386890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7113 % Double Excitation Contribution : 8.2887 % ||T1||/||T2|| : 3.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.392646 | | 3 1 | 2 1 | 2 | | 0.872954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7688 % Double Excitation Contribution : 8.2312 % ||T1||/||T2|| : 3.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.955834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191592 Printed all double excitations greater than 0.057380 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= 0.451612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181636 4.942561 2 0.287484 7.822836 3 0.451612 12.288985 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.507248316963913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8791 % Double Excitation Contribution : 9.1209 % ||T1||/||T2|| : 3.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.869748 | | 3 1 | 2 1 | 2 | | -0.386890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7113 % Double Excitation Contribution : 8.2887 % ||T1||/||T2|| : 3.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.392646 | | 3 1 | 2 1 | 2 | | 0.872954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7688 % Double Excitation Contribution : 8.2312 % ||T1||/||T2|| : 3.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.955834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191592 Printed all double excitations greater than 0.057380 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= 0.287484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181636 4.942561 2 0.287484 7.822836 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.671376263015710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8791 % Double Excitation Contribution : 9.1209 % ||T1||/||T2|| : 3.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.869748 | | 3 1 | 2 1 | 2 | | -0.386890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7113 % Double Excitation Contribution : 8.2887 % ||T1||/||T2|| : 3.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.392646 | | 3 1 | 2 1 | 2 | | 0.872954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057580 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181636 4.942561 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.777224427934445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8791 % Double Excitation Contribution : 9.1209 % ||T1||/||T2|| : 3.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.869748 | | 3 1 | 2 1 | 2 | | -0.386890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060402 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.410657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1626691233 4.4264520135 2 0.2737185399 7.4482603558 3 0.4106572488 11.1745521754 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.796191099759558 @@ 3 2 -7.685141683128133 @@ 3 3 -7.548202974283708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4202 % Double Excitation Contribution (+/-): 0.0000 % / 1.5798 % ||T1||/||T2|| : 7.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.824415 | | 3 1 | 2 1 | 2 | | -0.520000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0558 % Double Excitation Contribution (+/-): 0.0000 % / 1.9442 % ||T1||/||T2|| : 7.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.534992 | | 3 1 | 2 1 | 2 | | 0.815473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2123 % Double Excitation Contribution (+/-): 0.0000 % / 1.7877 % ||T1||/||T2|| : 7.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.224884 | | 3 1 | 3 1 | 3 | | 0.962329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026741 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= 0.410657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162669 4.426452 2 0.273719 7.448260 3 0.410657 11.174552 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.548202974283708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4202 % Double Excitation Contribution (+/-): 0.0000 % / 1.5798 % ||T1||/||T2|| : 7.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.824415 | | 3 1 | 2 1 | 2 | | -0.520000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0558 % Double Excitation Contribution (+/-): 0.0000 % / 1.9442 % ||T1||/||T2|| : 7.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.534992 | | 3 1 | 2 1 | 2 | | 0.815473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2123 % Double Excitation Contribution (+/-): 0.0000 % / 1.7877 % ||T1||/||T2|| : 7.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.224884 | | 3 1 | 3 1 | 3 | | 0.962329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026741 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= 0.273719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162669 4.426452 2 0.273719 7.448260 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.685141683128133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4202 % Double Excitation Contribution (+/-): 0.0000 % / 1.5798 % ||T1||/||T2|| : 7.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.824415 | | 3 1 | 2 1 | 2 | | -0.520000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0558 % Double Excitation Contribution (+/-): 0.0000 % / 1.9442 % ||T1||/||T2|| : 7.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.534992 | | 3 1 | 2 1 | 2 | | 0.815473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027887 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162669 4.426452 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.796191099759558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4202 % Double Excitation Contribution (+/-): 0.0000 % / 1.5798 % ||T1||/||T2|| : 7.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.824415 | | 3 1 | 2 1 | 2 | | -0.520000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025138 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.710520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4345470948 11.8246279539 2 0.6075566748 16.5324581060 3 0.7105201937 19.3342379803 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.524313128270903 @@ 4 2 -7.351303548320553 @@ 4 3 -7.248340029348301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1496 % Double Excitation Contribution : 10.8504 % ||T1||/||T2|| : 2.8664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071651 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.071651 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.091920 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.066487 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.066487 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107041 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149731 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.119595 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.084653 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.116037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.944191 Printed all double excitations greater than 0.065880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4278 % Double Excitation Contribution : 98.5722 % ||T1||/||T2|| : 0.1204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.119490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.487556 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.458025 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.226963 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.458025 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.324042 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.226963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.023898 Printed all double excitations greater than 0.198567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.638795 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.289140 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.638795 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.289140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.710520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434547 11.824628 2 0.607557 16.532458 3 0.710520 19.334238 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.248340029348301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1496 % Double Excitation Contribution : 10.8504 % ||T1||/||T2|| : 2.8664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071651 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.071651 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.091920 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.066487 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.066487 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107041 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149731 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.119595 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.084653 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.116037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.944191 Printed all double excitations greater than 0.065880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4278 % Double Excitation Contribution : 98.5722 % ||T1||/||T2|| : 0.1204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.119490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.487556 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.458025 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.226963 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.458025 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.324042 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.226963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.119490 Printed all double excitations greater than 0.198567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.638795 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.289140 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.638795 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.289140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.607557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434547 11.824628 2 0.607557 16.532458 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.351303548320553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1496 % Double Excitation Contribution : 10.8504 % ||T1||/||T2|| : 2.8664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071651 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.071651 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.091920 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.066487 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.066487 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107041 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149731 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.119595 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.084653 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.116037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.944191 Printed all double excitations greater than 0.065880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4278 % Double Excitation Contribution : 98.5722 % ||T1||/||T2|| : 0.1204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.119490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.487556 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.458025 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.226963 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.458025 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.324042 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.226963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.119490 Printed all double excitations greater than 0.198567 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434547 11.824628 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.524313128270904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1496 % Double Excitation Contribution : 10.8504 % ||T1||/||T2|| : 2.8664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071651 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.071651 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.091920 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.066487 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.066487 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107041 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149731 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.119595 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.084653 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.116037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.944191 Printed all double excitations greater than 0.065880 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.715495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4356920672 11.8557842365 2 0.5881503206 16.0043843478 3 0.7154954758 19.4696222929 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.523168155917532 @@ 4 2 -7.370709902442092 @@ 4 3 -7.243364747255085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0207 % Double Excitation Contribution (+/-): 0.0000 % / 1.9793 % ||T1||/||T2|| : 7.0372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.990054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057166 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079190 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.062050 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.043485 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.061203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.472077 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.460011 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.241995 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.460005 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.370884 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.203571 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242001 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.203565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2248 % Double Excitation Contribution (+/-): 0.0000 % / 99.7752 % ||T1||/||T2|| : 0.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.047416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.637124 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.285752 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.637122 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.285761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009483 Printed all double excitations greater than 0.199775 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= 0.715495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435692 11.855784 2 0.588150 16.004384 3 0.715495 19.469622 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.243364747255085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0207 % Double Excitation Contribution (+/-): 0.0000 % / 1.9793 % ||T1||/||T2|| : 7.0372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.990054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057166 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079190 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.062050 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.043485 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.061203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.472077 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.460011 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.241995 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.460005 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.370884 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.203571 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242001 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.203565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2248 % Double Excitation Contribution (+/-): 0.0000 % / 99.7752 % ||T1||/||T2|| : 0.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.047416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.637124 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.285752 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.637122 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.285761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009483 Printed all double excitations greater than 0.199775 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= 0.588150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435692 11.855784 2 0.588150 16.004384 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.370709902442092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0207 % Double Excitation Contribution (+/-): 0.0000 % / 1.9793 % ||T1||/||T2|| : 7.0372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.990054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057166 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079190 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.062050 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.043485 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.061203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.472077 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.460011 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.241995 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.460005 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.370884 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.203571 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242001 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.203565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435692 11.855784 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.523168155917531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0207 % Double Excitation Contribution (+/-): 0.0000 % / 1.9793 % ||T1||/||T2|| : 7.0372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.990054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057166 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079190 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.062050 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.043485 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.061203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028138 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9255476995 Total MP2 energy: -7.9496839755 Total CC2 energy: -7.9497516209 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1516276 | 4.12600 | 33278.418 | 96.56 | | ^1A1 | 2 | 0.2568076 | 6.98809 | 56362.749 | 97.09 | | ^1A1 | 3 | 0.2889264 | 7.86209 | 63412.013 | 96.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1323729 | 3.60205 | 29052.483 | 99.52 | | ^3A1 | 2 | 0.2265181 | 6.16387 | 49714.966 | 99.37 | | ^3A1 | 3 | 0.2887957 | 7.85853 | 63383.329 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1907421 | 5.19036 | 41863.054 | 95.76 | | ^1B1 | 2 | 0.2952868 | 8.03516 | 64807.958 | 96.34 | | ^1B1 | 3 | 0.4617669 | 12.56532 | 101346.118 | 97.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1672254 | 4.55043 | 36701.732 | 99.49 | | ^3B1 | 2 | 0.2795397 | 7.60666 | 61351.883 | 99.18 | | ^3B1 | 3 | 0.4169744 | 11.34645 | 91515.309 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1907421 | 5.19036 | 41863.054 | 95.76 | | ^1B2 | 2 | 0.2952868 | 8.03516 | 64807.958 | 96.34 | | ^1B2 | 3 | 0.4617669 | 12.56532 | 101346.118 | 97.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1672254 | 4.55043 | 36701.732 | 99.49 | | ^3B2 | 2 | 0.2795397 | 7.60666 | 61351.883 | 99.18 | | ^3B2 | 3 | 0.4169744 | 11.34645 | 91515.309 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4473932 | 12.17419 | 98191.464 | 95.62 | | ^1A2 | 2 | 0.7348920 | 19.99743 | 161290.149 | 0.18 | | ^1A2 | 3 | 0.8732800 | 23.76316 | 191662.810 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4447147 | 12.10130 | 97603.596 | 99.43 | | ^3A2 | 2 | 0.7343137 | 19.98169 | 161163.235 | 0.00 | | ^3A2 | 3 | 0.8732813 | 23.76319 | 191663.081 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7981239899 2 ^1A1 -7.6929440371 3 ^1A1 -7.6608252291 1 ^3A1 -7.8173787690 2 ^3A1 -7.7232335675 3 ^3A1 -7.6609559229 1 ^1B1 -7.7590095125 2 ^1B1 -7.6544648361 3 ^1B1 -7.4879847266 1 ^3B1 -7.7825262231 2 ^3B1 -7.6702118728 3 ^3B1 -7.5327771888 1 ^1B2 -7.7590095125 2 ^1B2 -7.6544648361 3 ^1B2 -7.4879847266 1 ^3B2 -7.7825262231 2 ^3B2 -7.6702118728 3 ^3B2 -7.5327771888 1 ^1A2 -7.5023583863 2 ^1A2 -7.2148596228 3 ^1A2 -7.0764715928 1 ^3A2 -7.5050369100 2 ^3A2 -7.2154378846 3 ^3A2 -7.0764703587 Total SCF energy: -7.9255476995 Total RSTAR energy: -7.9497516209 Total CCSD energy: -7.9588602192 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1427466 | 3.88433 | 31329.254 | 91.59 | | ^1A1 | 2 | 0.2471246 | 6.72460 | 54237.578 | 92.69 | | ^1A1 | 3 | 0.2824625 | 7.68620 | 61993.360 | 92.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1298926 | 3.53456 | 28508.131 | 98.79 | | ^3A1 | 2 | 0.2226861 | 6.05960 | 48873.949 | 98.48 | | ^3A1 | 3 | 0.2818578 | 7.66974 | 61860.628 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1816358 | 4.94256 | 39864.448 | 90.88 | | ^1B1 | 2 | 0.2874840 | 7.82284 | 63095.435 | 91.71 | | ^1B1 | 3 | 0.4516119 | 12.28899 | 99117.355 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1626691 | 4.42645 | 35701.745 | 98.42 | | ^3B1 | 2 | 0.2737185 | 7.44826 | 60074.275 | 98.06 | | ^3B1 | 3 | 0.4106572 | 11.17455 | 90128.847 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1816358 | 4.94256 | 39864.448 | 90.88 | | ^1B2 | 2 | 0.2874840 | 7.82284 | 63095.435 | 91.71 | | ^1B2 | 3 | 0.4516119 | 12.28899 | 99117.355 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1626691 | 4.42645 | 35701.745 | 98.42 | | ^3B2 | 2 | 0.2737185 | 7.44826 | 60074.275 | 98.06 | | ^3B2 | 3 | 0.4106572 | 11.17455 | 90128.847 | 98.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4345471 | 11.82463 | 95372.062 | 89.15 | | ^1A2 | 2 | 0.6075567 | 16.53246 | 133343.275 | 1.43 | | ^1A2 | 3 | 0.7105202 | 19.33424 | 155941.155 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4356921 | 11.85578 | 95623.355 | 98.02 | | ^3A2 | 2 | 0.5881503 | 16.00438 | 129084.073 | 0.00 | | ^3A2 | 3 | 0.7154955 | 19.46962 | 157033.104 | 0.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8161136335 2 ^1A1 -7.7117356269 3 ^1A1 -7.6763976846 1 ^3A1 -7.8289676149 2 ^3A1 -7.7361741217 3 ^3A1 -7.6770024586 1 ^1B1 -7.7772244263 2 ^1B1 -7.6713762616 3 ^1B1 -7.5072483152 1 ^3B1 -7.7961910979 2 ^3B1 -7.6851416807 3 ^3B1 -7.5482029728 1 ^1B2 -7.7772244263 2 ^1B2 -7.6713762616 3 ^1B2 -7.5072483152 1 ^3B2 -7.7961910979 2 ^3B2 -7.6851416807 3 ^3B2 -7.5482029728 1 ^1A2 -7.5243131268 2 ^1A2 -7.3513035482 3 ^1A2 -7.2483400293 1 ^3A2 -7.5231681540 2 ^3A2 -7.3707099024 3 ^3A2 -7.2433647473 Total SCF energy: -7.9255476995 Total RSTAR energy: -7.9588602192 Total CC3 energy: -7.9588602231 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1427466 | 3.88433 | 31329.255 | 91.59 | | ^1A1 | 2 | 0.2471246 | 6.72460 | 54237.578 | 92.69 | | ^1A1 | 3 | 0.2824625 | 7.68620 | 61993.361 | 92.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1298926 | 3.53456 | 28508.131 | 98.79 | | ^3A1 | 2 | 0.2226861 | 6.05960 | 48873.950 | 98.48 | | ^3A1 | 3 | 0.2818578 | 7.66974 | 61860.628 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1816358 | 4.94256 | 39864.449 | 90.88 | | ^1B1 | 2 | 0.2874840 | 7.82284 | 63095.436 | 91.71 | | ^1B1 | 3 | 0.4516119 | 12.28899 | 99117.356 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1626691 | 4.42645 | 35701.746 | 98.42 | | ^3B1 | 2 | 0.2737185 | 7.44826 | 60074.275 | 98.06 | | ^3B1 | 3 | 0.4106572 | 11.17455 | 90128.847 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1816358 | 4.94256 | 39864.449 | 90.88 | | ^1B2 | 2 | 0.2874840 | 7.82284 | 63095.436 | 91.71 | | ^1B2 | 3 | 0.4516119 | 12.28899 | 99117.356 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1626691 | 4.42645 | 35701.746 | 98.42 | | ^3B2 | 2 | 0.2737185 | 7.44826 | 60074.275 | 98.06 | | ^3B2 | 3 | 0.4106572 | 11.17455 | 90128.847 | 98.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4345471 | 11.82463 | 95372.063 | 89.15 | | ^1A2 | 2 | 0.6075567 | 16.53246 | 133343.276 | 1.43 | | ^1A2 | 3 | 0.7105202 | 19.33424 | 155941.156 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4356921 | 11.85578 | 95623.355 | 98.02 | | ^3A2 | 2 | 0.5881503 | 16.00438 | 129084.074 | 0.00 | | ^3A2 | 3 | 0.7154955 | 19.46962 | 157033.104 | 0.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8161136334 2 ^1A1 -7.7117356328 3 ^1A1 -7.6763976859 1 ^3A1 -7.8289676182 2 ^3A1 -7.7361741206 3 ^3A1 -7.6770024608 1 ^1B1 -7.7772244279 2 ^1B1 -7.6713762630 3 ^1B1 -7.5072483170 1 ^3B1 -7.7961910998 2 ^3B1 -7.6851416831 3 ^3B1 -7.5482029743 1 ^1B2 -7.7772244279 2 ^1B2 -7.6713762630 3 ^1B2 -7.5072483170 1 ^3B2 -7.7961910998 2 ^3B2 -7.6851416831 3 ^3B2 -7.5482029743 1 ^1A2 -7.5243131283 2 ^1A2 -7.3513035483 3 ^1A2 -7.2483400293 1 ^3A2 -7.5231681559 2 ^3A2 -7.3707099024 3 ^3A2 -7.2433647473 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 115.965 16.732 Date and time (Linux) : Wed Oct 9 17:21:46 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 56 seconds Total wall time used in DALTON: 16.78 seconds Date and time (Linux) : Wed Oct 9 17:21:46 2019 Host name : nazare086.cluster