************************************************************************ *************** 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 17:25:59 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.36425155 Isotope 1 1 : 0.00000000 0.00000000 2.53574845 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 -0.3642515482 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.075351 0.000000 1.000000 0.000000 IC 2.075351 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 243514.95 MHz ( 8.122785 cm-1) @ Nuclear repulsion energy : 1.034482758621 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 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 1.44299381 3.66772418 12.23421098 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.10 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 -2.484879 -0.581161 -0.168838 -0.069122 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 17:25:59 2019 Host name : nazare077.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 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** 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 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.94100347910 7.06D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.961822 @ MULPOP Li 0.64; H -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98282755035 1.51D-01 -4.18D-02 2 0 0 0 Virial theorem: -V/T = 1.991132 @ MULPOP Li 0.45; H -0.45; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98599924330 2.28D-02 -3.17D-03 2 0 0 0 Virial theorem: -V/T = 1.996242 @ MULPOP Li 0.36; H -0.36; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98610876987 2.95D-03 -1.10D-04 2 0 0 0 Virial theorem: -V/T = 1.996631 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 5 -7.98611167790 4.05D-04 -2.91D-06 2 0 0 0 Virial theorem: -V/T = 1.996580 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 6 -7.98611173699 6.66D-05 -5.91D-08 2 0 0 0 Virial theorem: -V/T = 1.996575 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 7 -7.98611173918 2.22D-05 -2.20D-09 2 0 0 0 Virial theorem: -V/T = 1.996573 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 8 -7.98611173950 2.19D-06 -3.22D-10 2 0 0 0 Virial theorem: -V/T = 1.996573 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 9 -7.98611173951 2.90D-07 -2.52D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.986111739507 2.90D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.44019383 -0.30462971 0.00010517 0.07212454 0.10395703 0.19292076 0.22958259 0.29468415 0.38752510 0.42380815 0.58418884 0.72349258 0.77935629 0.83426337 0.92305005 1.10130027 1.34334100 1.65588868 2.68784552 3.70099839 3.91414670 4.63711214 2 B1 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183 0.75400926 0.75582241 0.94681074 1.36025510 3.75568347 4.40685239 3 B2 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183 0.75400926 0.75582241 0.94681074 1.36025510 3.75568347 4.40685239 4 A2 0.22958259 0.72349258 0.77935629 3.70099839 E(LUMO) : 0.00010517 au (symmetry 1) - E(HOMO) : -0.30462971 au (symmetry 1) ------------------------------------------ gap : 0.30473487 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.194 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.986111739507 @ Nuclear repulsion: 1.034482758621 @ Electronic energy: -9.020594498128 @ Final gradient norm: 0.000000289986 Date and time (Linux) : Wed Oct 9 17:25:59 2019 Host name : nazare077.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 0.9955 -0.0075 0.0255 -0.0053 0.0652 -0.0584 -0.0000 2 Li :s -0.0173 0.6893 -0.2136 0.1188 0.9842 -0.6508 -0.0000 3 Li :s -0.0055 -0.1035 0.3922 -0.3209 1.2072 -0.5868 0.0000 4 Li :s 0.0093 -0.2545 -1.0211 0.5374 -3.0214 0.9681 0.0000 5 Li :pz -0.1042 0.6616 0.3666 -0.1042 -0.4297 0.2480 0.0000 6 Li :pz 0.0508 -0.2617 -0.0834 -1.1814 -0.4278 -1.2583 -0.0000 7 Li :pz 0.0406 -0.2388 0.3622 1.4534 0.4173 0.4044 -0.0000 8 Li :dxx 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 0.1198 9 Li :dyy 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 -0.1198 10 Li :dzz -0.0058 0.0117 -0.0183 0.0447 -0.1041 -0.0533 0.0000 11 Li :dxx 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 -0.5809 12 Li :dyy 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 0.5809 13 Li :dzz 0.0008 -0.0054 0.0198 -0.1553 0.3648 0.3913 0.0000 14 Li :fxxz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 0.0235 15 Li :fyyz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 -0.0235 16 Li :fzzz 0.0001 -0.0003 0.0011 0.0333 0.0020 0.0456 0.0000 17 H :s -0.0034 0.7211 0.1162 -0.1762 0.0595 0.3083 0.0000 18 H :s 0.0260 -0.0784 -0.0054 -0.0350 -0.0263 -0.2157 -0.0000 19 H :s 0.0068 0.0363 0.0483 0.2608 0.1559 0.3019 -0.0000 21 H :pz -0.0088 -0.0104 -0.0019 0.0274 -0.0471 -0.0511 0.0000 24 H :dzz -0.0004 0.0017 0.0000 0.0006 0.0037 0.0160 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0070 0.1412 -0.0586 0.1006 0.0000 2 Li :s 0.1781 -0.2709 0.4021 0.0373 0.0000 3 Li :s 2.5252 1.8495 2.4444 1.2996 -0.0000 4 Li :s -0.0830 -1.7352 0.8592 -0.2197 -0.0000 5 Li :pz -1.3254 1.7829 3.1037 -0.1903 -0.0000 6 Li :pz 4.9339 -0.1392 -0.2766 1.5752 0.0000 7 Li :pz -0.4138 -0.6364 -1.0226 -0.0955 0.0000 8 Li :dxx 0.0691 -0.1626 0.1342 -0.3627 -0.6156 9 Li :dyy 0.0691 -0.1626 0.1342 -0.3627 0.6156 10 Li :dzz -0.1332 -0.4339 0.0895 0.4227 -0.0000 11 Li :dxx -0.3483 0.4674 -0.5803 0.2575 0.3972 12 Li :dyy -0.3483 0.4674 -0.5803 0.2575 -0.3972 13 Li :dzz 1.3161 1.3738 0.6613 0.1195 -0.0000 14 Li :fxxz -0.0791 0.1197 0.1624 -0.0383 0.2704 15 Li :fyyz -0.0791 0.1197 0.1624 -0.0383 -0.2704 16 Li :fzzz -0.0593 0.0843 0.1816 -0.0308 -0.0000 17 H :s -0.4618 -0.3059 -0.2935 0.0058 -0.0000 18 H :s 0.6324 0.4853 0.7460 1.2455 0.0000 19 H :s -4.6074 -2.6077 -5.0959 -2.9546 0.0000 20 H :pz 0.0014 0.0056 -0.0317 -0.0252 0.0000 21 H :pz -0.0008 -0.1071 0.0825 0.2416 -0.0000 22 H :dxx -0.0201 -0.0156 -0.0377 -0.0530 -0.0029 23 H :dyy -0.0201 -0.0156 -0.0377 -0.0530 0.0029 24 H :dzz -0.0213 -0.0082 -0.0261 -0.0619 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000 2 Li :px -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000 3 Li :px 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000 4 Li :dxz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 0.0000 5 Li :dxz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000 6 Li :fxxx 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041 7 Li :fxyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124 8 Li :fxzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000 9 H :px 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000 10 H :px 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000 11 H :dxz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000 Orbital 8 9 10 1 Li :px -5.8654 -1.0021 -0.7722 2 Li :px 1.5898 0.6253 0.4658 3 Li :px 2.6728 0.3629 0.2771 4 Li :dxz 0.0313 -0.8973 -0.3304 5 Li :dxz 0.0095 -0.0103 0.1820 6 Li :fxxx 0.4304 0.0669 0.0271 7 Li :fxyy 0.4304 0.0669 0.0271 8 Li :fxzz 0.4505 -0.6068 -0.0791 9 H :px 0.0052 -0.1334 0.3833 10 H :px -0.0576 1.7564 -0.0040 11 H :dxz 0.0074 -0.0052 -0.9784 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000 2 Li :py -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000 3 Li :py 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000 4 Li :dyz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 -0.0000 5 Li :dyz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000 6 Li :fxxy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124 7 Li :fyyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041 8 Li :fyzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000 9 H :py 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000 10 H :py 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000 11 H :dyz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000 Orbital 8 9 10 1 Li :py -5.8654 -1.0021 -0.7722 2 Li :py 1.5898 0.6253 0.4658 3 Li :py 2.6728 0.3629 0.2771 4 Li :dyz 0.0313 -0.8973 -0.3304 5 Li :dyz 0.0095 -0.0103 0.1820 6 Li :fxxy 0.4304 0.0669 0.0271 7 Li :fyyy 0.4304 0.0669 0.0271 8 Li :fyzz 0.4505 -0.6068 -0.0791 9 H :py 0.0052 -0.1334 0.3833 10 H :py -0.0576 1.7564 -0.0040 11 H :dyz 0.0074 -0.0052 -0.9784 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2396 -1.2312 -0.7786 -0.0968 2 Li :dxy 1.1619 0.7943 0.4457 0.0179 3 Li :fxyz -0.0471 0.5408 -0.8418 -0.1644 4 H :dxy 0.0015 -0.0058 0.0083 1.0185 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:59 2019 Host name : nazare077.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 -2.4402 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 : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -8.0137578207204481 Iter. 1: Coupled cluster CC2 energy : -8.0137546124090022 Iter. 2: Coupled cluster CC2 energy : -8.0138479084934353 Iter. 3: Coupled cluster CC2 energy : -8.0138530047596355 Iter. 4: Coupled cluster CC2 energy : -8.0138513980916013 Iter. 5: Coupled cluster CC2 energy : -8.0138520026190463 Iter. 6: Coupled cluster CC2 energy : -8.0138520765726309 Iter. 7: Coupled cluster CC2 energy : -8.0138520596719278 Iter. 8: Coupled cluster CC2 energy : -8.0138520607519883 CC2 energy converged to within 0.10D-07 is -8.013852060752 Final 2-norm of the CC vector function: 1.73009227D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9861117395 Total MP2 energy: -8.0137578207 Total CC2 energy: -8.0138520608 +--------------------------------------------+ ! 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: 417 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 0.1452810880 3.9532995030 2 0.2417412060 6.5781128357 3 0.2606089179 7.0915293924 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.868570972788491 @@ 1 2 -7.772110854756384 @@ 1 3 -7.753243142893486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9238 % Double Excitation Contribution : 4.0762 % ||T1||/||T2|| : 4.8510 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 | | 0.910587 | | 1 1 | 2 1 | 2 | | -0.202813 | | 1 1 | 3 1 | 3 | | -0.274374 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089164 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.108782 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.077494 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.050647 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.040379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4543 % Double Excitation Contribution : 3.5457 % ||T1||/||T2|| : 5.2156 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 | | 0.868435 | | 1 1 | 3 1 | 3 | | -0.444043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056053 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.091414 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070229 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053167 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056720 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.058860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8087 % Double Excitation Contribution : 4.1913 % ||T1||/||T2|| : 4.7811 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 | | 0.348121 | | 1 1 | 2 1 | 2 | | 0.386301 | | 1 1 | 3 1 | 3 | | 0.812333 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.041736 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.095302 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.043629 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.081914 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.041157 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069417 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.052731 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040945 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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 0.1263394842 3.4378722464 2 0.2166885937 5.8963965783 3 0.2581048921 7.0233913853 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.887512576518135 @@ 1 2 -7.797163467006038 @@ 1 3 -7.755747168657440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4895 % Double Excitation Contribution (+/-): 0.0000 % / 0.5105 % ||T1||/||T2|| : 13.9599 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 | | 0.863599 | | 1 1 | 2 1 | 2 | | -0.359508 | | 1 1 | 3 1 | 3 | | -0.200904 | | 1 1 | 4 1 | 4 | | 0.232958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029038 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030953 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021758 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3245 % Double Excitation Contribution (+/-): 0.0000 % / 0.6755 % ||T1||/||T2|| : 12.1259 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 | | 0.281304 | | 1 1 | 2 1 | 2 | | 0.779071 | | 1 1 | 3 1 | 3 | | -0.464802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047097 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.018967 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.019182 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.019280 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.020490 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028608 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.016738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9865 % Double Excitation Contribution (+/-): 0.0000 % / 1.0135 % ||T1||/||T2|| : 9.8825 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 | | 0.393905 | | 1 1 | 2 1 | 2 | | 0.290202 | | 1 1 | 3 1 | 3 | | 0.797859 | | 1 1 | 4 1 | 4 | | -0.291088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044938 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029388 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027985 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042752 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033302 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.022698 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020135 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1809833676 4.9248079521 2 0.2659610830 7.2371692139 3 0.3444867349 9.3739608992 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.832868693124064 @@ 2 2 -7.747890977772287 @@ 2 3 -7.669365325829534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3219 % Double Excitation Contribution : 4.6781 % ||T1||/||T2|| : 4.5140 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 | | 0.837902 | | 2 1 | 2 1 | 2 | | 0.475274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086810 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093267 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077785 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.051869 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069045 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.051562 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044873 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5713 % Double Excitation Contribution : 4.4287 % ||T1||/||T2|| : 4.6454 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 | | -0.494801 | | 2 1 | 2 1 | 2 | | 0.819139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050059 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067520 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.077300 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082803 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076352 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.047502 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1482 % Double Excitation Contribution : 3.8518 % ||T1||/||T2|| : 4.9962 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 | | 0.966628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.065641 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085224 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.069712 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.070322 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.040038 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.073541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039252 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1639889415 4.4623660924 2 0.2585240011 7.0347959218 3 0.3211314477 8.7384312039 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.849863119286182 @@ 2 2 -7.755328059637741 @@ 2 3 -7.692720613100805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4109 % Double Excitation Contribution (+/-): 0.0000 % / 0.5891 % ||T1||/||T2|| : 12.9909 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 | | 0.767723 | | 2 1 | 2 1 | 2 | | 0.550354 | | 2 1 | 3 1 | 3 | | 0.280052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027430 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033794 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025681 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.021359 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028605 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016151 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0083 % Double Excitation Contribution (+/-): 0.0000 % / 0.9917 % ||T1||/||T2|| : 9.9919 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 | | -0.622328 | | 2 1 | 2 1 | 2 | | 0.714349 | | 2 1 | 3 1 | 3 | | 0.225835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032929 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040242 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028507 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.024190 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027739 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029356 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034279 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024222 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.025437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2545 % Double Excitation Contribution (+/-): 0.0000 % / 0.7455 % ||T1||/||T2|| : 11.5387 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 | | -0.350372 | | 2 1 | 3 1 | 3 | | 0.916965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022028 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019777 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017615 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035081 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036758 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029078 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.018335 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017268 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1809833676 4.9248079521 2 0.2659610830 7.2371692139 3 0.3444867349 9.3739608992 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.832868693124065 @@ 3 2 -7.747890977772289 @@ 3 3 -7.669365325829535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3219 % Double Excitation Contribution : 4.6781 % ||T1||/||T2|| : 4.5140 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 | | 0.837902 | | 3 1 | 2 1 | 2 | | 0.475274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086810 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093267 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077785 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.051869 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069045 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.051562 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044873 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5713 % Double Excitation Contribution : 4.4287 % ||T1||/||T2|| : 4.6454 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 | | -0.494801 | | 3 1 | 2 1 | 2 | | 0.819139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050059 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067520 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.077300 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082803 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076352 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.047502 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1482 % Double Excitation Contribution : 3.8518 % ||T1||/||T2|| : 4.9962 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 | | 0.966628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.065641 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085224 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.069712 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.070322 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.040038 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.073541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039252 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1639889415 4.4623660924 2 0.2585240011 7.0347959218 3 0.3211314477 8.7384312039 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.849863119286182 @@ 3 2 -7.755328059637743 @@ 3 3 -7.692720613100805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4109 % Double Excitation Contribution (+/-): 0.0000 % / 0.5891 % ||T1||/||T2|| : 12.9909 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 | | 0.767723 | | 3 1 | 2 1 | 2 | | 0.550354 | | 3 1 | 3 1 | 3 | | 0.280052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027430 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033794 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025681 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.021359 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028605 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016151 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0083 % Double Excitation Contribution (+/-): 0.0000 % / 0.9917 % ||T1||/||T2|| : 9.9919 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 | | -0.622328 | | 3 1 | 2 1 | 2 | | 0.714349 | | 3 1 | 3 1 | 3 | | 0.225835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032929 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040242 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028507 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.024190 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027739 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029356 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034279 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024222 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.025437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2545 % Double Excitation Contribution (+/-): 0.0000 % / 0.7455 % ||T1||/||T2|| : 11.5387 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 | | -0.350372 | | 3 1 | 3 1 | 3 | | 0.916965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022028 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019777 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017615 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035081 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036758 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029078 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.018335 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017268 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 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 0.3394186972 9.2360525769 2 0.6789602694 18.4754487540 3 0.7649448362 20.8152078359 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.674433363574594 @@ 4 2 -7.334891791350769 @@ 4 3 -7.248907224601290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4309 % Double Excitation Contribution : 4.5691 % ||T1||/||T2|| : 4.5702 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 | | 0.973875 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.090169 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.097488 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.090432 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.056237 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.076590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0721 % Double Excitation Contribution : 99.9279 % ||T1||/||T2|| : 0.0269 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 | | 0.026539 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005371 Printed all double excitations greater than 0.199928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0101 % Double Excitation Contribution : 89.9899 % ||T1||/||T2|| : 0.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.228906 | | 4 1 | 3 1 | 3 | | 0.210799 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.667245 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.667245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.063278 Printed all double excitations greater than 0.189726 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.215 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3401256673 9.2552902117 2 0.6787031451 18.4684520468 3 0.7662011627 20.8493942211 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.673726393482352 @@ 4 2 -7.335148915614591 @@ 4 3 -7.247650898024260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1991 % Double Excitation Contribution (+/-): 0.0000 % / 0.8009 % ||T1||/||T2|| : 11.1295 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 | | 0.992130 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.038269 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.044219 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.036643 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.027974 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.038513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4685 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 : 20.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6731 % Double Excitation Contribution (+/-): 0.0000 % / 93.3269 % ||T1||/||T2|| : 0.2674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.196626 | | 4 1 | 3 1 | 3 | | 0.167174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.682933 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.682912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.051665 Printed all double excitations greater than 0.193212 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0138520607519883 Iter. 1: Coupled cluster CCSD energy : -8.0192569306751000 Iter. 2: Coupled cluster CCSD energy : -8.0219291390806191 Iter. 3: Coupled cluster CCSD energy : -8.0220071304802794 Iter. 4: Coupled cluster CCSD energy : -8.0220527177218077 Iter. 5: Coupled cluster CCSD energy : -8.0220536682688799 Iter. 6: Coupled cluster CCSD energy : -8.0220536520444750 Iter. 7: Coupled cluster CCSD energy : -8.0220550900104222 Iter. 8: Coupled cluster CCSD energy : -8.0220556540060066 Iter. 9: Coupled cluster CCSD energy : -8.0220555437465215 Iter. 10: Coupled cluster CCSD energy : -8.0220554990300137 Iter. 11: Coupled cluster CCSD energy : -8.0220554919698337 CCSD energy converged to within 0.10D-07 is -8.022055491970 Final 2-norm of the CC vector function: 6.61043778D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9861117395 Total RSTAR energy: -8.0138520608 Total CCSD energy: -8.0220554920 +--------------------------------------------+ ! 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: 417 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 0.1365591716 3.7159640850 2 0.2338281491 6.3627876056 3 0.2547212453 6.9313176719 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.885496320398086 @@ 1 2 -7.788227342820935 @@ 1 3 -7.767334246685712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7551 % Double Excitation Contribution : 9.2449 % ||T1||/||T2|| : 3.1332 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 | | 0.880672 | | 1 1 | 2 1 | 2 | | -0.209665 | | 1 1 | 3 1 | 3 | | -0.270270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8391 % Double Excitation Contribution : 8.1609 % ||T1||/||T2|| : 3.3546 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 | | 0.837431 | | 1 1 | 3 1 | 3 | | -0.448634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7721 % Double Excitation Contribution : 8.2279 % ||T1||/||T2|| : 3.3397 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 | | 0.357114 | | 1 1 | 2 1 | 2 | | 0.386606 | | 1 1 | 3 1 | 3 | | 0.782293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102219 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105863 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064632 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059206 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100106 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.080584 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.115700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057368 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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 0.1233363115 3.3561517597 2 0.2134518137 5.8083193117 3 0.2525063939 6.8710484995 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.898719180454165 @@ 1 2 -7.808603678314677 @@ 1 3 -7.769549098082156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7049 % Double Excitation Contribution (+/-): 0.0000 % / 1.2951 % ||T1||/||T2|| : 8.7302 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 | | 0.870577 | | 1 1 | 2 1 | 2 | | -0.337191 | | 1 1 | 3 1 | 3 | | -0.218809 | | 1 1 | 4 1 | 4 | | 0.216227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4307 % Double Excitation Contribution (+/-): 0.0000 % / 1.5693 % ||T1||/||T2|| : 7.9199 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 | | 0.225248 | | 1 1 | 2 1 | 2 | | 0.791778 | | 1 1 | 3 1 | 3 | | -0.469096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8423 % Double Excitation Contribution (+/-): 0.0000 % / 2.1577 % ||T1||/||T2|| : 6.7340 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 | | 0.396028 | | 1 1 | 2 1 | 2 | | 0.316112 | | 1 1 | 3 1 | 3 | | 0.790142 | | 1 1 | 4 1 | 4 | | -0.266591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049545 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041656 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037981 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032623 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056742 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.050603 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039500 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029378 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1725053231 4.6941086253 2 0.2592804688 7.0553804539 3 0.3354610183 9.1283586554 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.849550168865525 @@ 2 2 -7.762775023197829 @@ 2 3 -7.686594473706520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3935 % Double Excitation Contribution : 9.6065 % ||T1||/||T2|| : 3.0675 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 | | 0.804830 | | 2 1 | 2 1 | 2 | | 0.477441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1670 % Double Excitation Contribution : 8.8330 % ||T1||/||T2|| : 3.2127 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 | | -0.506181 | | 2 1 | 2 1 | 2 | | 0.784386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0559 % Double Excitation Contribution : 8.9441 % ||T1||/||T2|| : 3.1907 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 | | 0.937000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059813 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1584490329 4.3116175131 2 0.2531762800 6.8892770288 3 0.3149572171 8.5704218456 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.863606459027400 @@ 2 2 -7.768879211938852 @@ 2 3 -7.707098274820195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.0000 % / 1.7478 % ||T1||/||T2|| : 7.4977 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 | | 0.766979 | | 2 1 | 2 1 | 2 | | 0.548622 | | 2 1 | 3 1 | 3 | | 0.266803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8874 % Double Excitation Contribution (+/-): 0.0000 % / 2.1126 % ||T1||/||T2|| : 6.8069 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 | | -0.613056 | | 2 1 | 2 1 | 2 | | 0.718994 | | 2 1 | 3 1 | 3 | | 0.209007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0602 % Double Excitation Contribution (+/-): 0.0000 % / 1.9398 % ||T1||/||T2|| : 7.1100 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 | | -0.318628 | | 2 1 | 3 1 | 3 | | 0.922407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027855 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1725053231 4.6941086253 2 0.2592804688 7.0553804539 3 0.3354610183 9.1283586554 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.849550168865523 @@ 3 2 -7.762775023197831 @@ 3 3 -7.686594473706520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3935 % Double Excitation Contribution : 9.6065 % ||T1||/||T2|| : 3.0675 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 | | 0.804830 | | 3 1 | 2 1 | 2 | | 0.477441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1670 % Double Excitation Contribution : 8.8330 % ||T1||/||T2|| : 3.2127 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 | | -0.506181 | | 3 1 | 2 1 | 2 | | 0.784386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0559 % Double Excitation Contribution : 8.9441 % ||T1||/||T2|| : 3.1907 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 | | 0.937000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059813 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1584490329 4.3116175131 2 0.2531762800 6.8892770288 3 0.3149572171 8.5704218456 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.863606459027399 @@ 3 2 -7.768879211938853 @@ 3 3 -7.707098274820196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.0000 % / 1.7478 % ||T1||/||T2|| : 7.4977 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 | | 0.766979 | | 3 1 | 2 1 | 2 | | 0.548622 | | 3 1 | 3 1 | 3 | | 0.266803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8874 % Double Excitation Contribution (+/-): 0.0000 % / 2.1126 % ||T1||/||T2|| : 6.8069 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 | | -0.613056 | | 3 1 | 2 1 | 2 | | 0.718994 | | 3 1 | 3 1 | 3 | | 0.209007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0602 % Double Excitation Contribution (+/-): 0.0000 % / 1.9398 % ||T1||/||T2|| : 7.1100 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 | | -0.318628 | | 3 1 | 3 1 | 3 | | 0.922407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027855 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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 0.3315776045 9.0226855907 2 0.5737628302 15.6128808173 3 0.6934927355 18.8708972732 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.690477887496954 @@ 4 2 -7.448292661794272 @@ 4 3 -7.328562756444319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7682 % Double Excitation Contribution : 9.2318 % ||T1||/||T2|| : 3.1356 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 | | 0.949443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190545 Printed all double excitations greater than 0.060768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4106 % Double Excitation Contribution : 98.5894 % ||T1||/||T2|| : 0.1196 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 | | -0.032904 | | 4 1 | 3 1 | 3 | | -0.113043 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.023754 Printed all double excitations greater than 0.198584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9366 % Double Excitation Contribution : 96.0634 % ||T1||/||T2|| : 0.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.062799 | | 4 1 | 3 1 | 3 | | -0.186223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.518189 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.502495 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.296702 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.296703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8577 Printed all single excitations greater than 0.039682 Printed all double excitations greater than 0.196024 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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 0.3314629480 9.0195656289 2 0.5664022634 15.4125896071 3 0.6757472095 18.3880169467 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.690592543986943 @@ 4 2 -7.455653228558699 @@ 4 3 -7.346308282462778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6590 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 | | 0.985122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4126 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 | -0.392457 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 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 : 18.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5810 % Double Excitation Contribution (+/-): 0.0000 % / 99.4190 % ||T1||/||T2|| : 0.0764 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 | | -0.017852 | | 4 1 | 2 1 | 2 | | 0.052582 | | 4 1 | 3 1 | 3 | | 0.052200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.517744 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.360111 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.234328 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.517744 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.360111 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.234328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.015245 Printed all double excitations greater than 0.199418 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0220554919698337 Iter. 1: Coupled cluster CC3 energy : -8.0220554993623345 CC3 energy converged to within 0.10D-07 is -8.022055499362 Final 2-norm of the CC vector function: 2.37127074D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9861117395 Total RSTAR energy: -8.0220554920 Total CC3 energy: -8.0220554994 +--------------------------------------------+ ! 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: 417 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= 0.254721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1365591853 3.7159644576 2 0.2338281485 6.3627875873 3 0.2547212490 6.9313177732 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.885496314097512 @@ 1 2 -7.788227350887215 @@ 1 3 -7.767334250354130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7551 % Double Excitation Contribution : 9.2449 % ||T1||/||T2|| : 3.1332 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 | | 0.880672 | | 1 1 | 2 1 | 2 | | -0.209665 | | 1 1 | 3 1 | 3 | | -0.270270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8391 % Double Excitation Contribution : 8.1609 % ||T1||/||T2|| : 3.3546 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 | | 0.837431 | | 1 1 | 3 1 | 3 | | -0.448634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7721 % Double Excitation Contribution : 8.2279 % ||T1||/||T2|| : 3.3397 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 | | 0.357114 | | 1 1 | 2 1 | 2 | | 0.386606 | | 1 1 | 3 1 | 3 | | 0.782293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102219 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105863 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064632 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059206 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100106 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.080584 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.115700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057368 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= 0.254721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136559 3.715964 2 0.233828 6.362788 3 0.254721 6.931318 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 -7.767334250354131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7551 % Double Excitation Contribution : 9.2449 % ||T1||/||T2|| : 3.1332 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 | | 0.880672 | | 1 1 | 2 1 | 2 | | -0.209665 | | 1 1 | 3 1 | 3 | | -0.270270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8391 % Double Excitation Contribution : 8.1609 % ||T1||/||T2|| : 3.3546 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 | | 0.837431 | | 1 1 | 3 1 | 3 | | -0.448634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7721 % Double Excitation Contribution : 8.2279 % ||T1||/||T2|| : 3.3397 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 | | 0.357114 | | 1 1 | 2 1 | 2 | | 0.386606 | | 1 1 | 3 1 | 3 | | 0.782293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102219 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105863 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064632 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059206 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100106 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.080584 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.115700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057368 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= 0.233828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136559 3.715964 2 0.233828 6.362788 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 -7.788227350887215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7551 % Double Excitation Contribution : 9.2449 % ||T1||/||T2|| : 3.1332 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 | | 0.880672 | | 1 1 | 2 1 | 2 | | -0.209665 | | 1 1 | 3 1 | 3 | | -0.270270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8391 % Double Excitation Contribution : 8.1609 % ||T1||/||T2|| : 3.3546 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 | | 0.837431 | | 1 1 | 3 1 | 3 | | -0.448634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057134 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136559 3.715964 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 -7.885496314097512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7551 % Double Excitation Contribution : 9.2449 % ||T1||/||T2|| : 3.1332 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 | | 0.880672 | | 1 1 | 2 1 | 2 | | -0.209665 | | 1 1 | 3 1 | 3 | | -0.270270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060811 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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= 0.252506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1233363068 3.3561516314 2 0.2134518253 5.8083196283 3 0.2525063990 6.8710486375 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.898719192560191 @@ 1 2 -7.808603674070345 @@ 1 3 -7.769549100406736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7049 % Double Excitation Contribution (+/-): 0.0000 % / 1.2951 % ||T1||/||T2|| : 8.7302 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 | | 0.870577 | | 1 1 | 2 1 | 2 | | -0.337191 | | 1 1 | 3 1 | 3 | | -0.218810 | | 1 1 | 4 1 | 4 | | 0.216227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4307 % Double Excitation Contribution (+/-): 0.0000 % / 1.5693 % ||T1||/||T2|| : 7.9199 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 | | 0.225248 | | 1 1 | 2 1 | 2 | | 0.791778 | | 1 1 | 3 1 | 3 | | -0.469096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8423 % Double Excitation Contribution (+/-): 0.0000 % / 2.1577 % ||T1||/||T2|| : 6.7340 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 | | 0.396028 | | 1 1 | 2 1 | 2 | | 0.316112 | | 1 1 | 3 1 | 3 | | 0.790142 | | 1 1 | 4 1 | 4 | | -0.266591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049545 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041656 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037981 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032623 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056742 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.050603 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039500 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029378 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= 0.252506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123336 3.356152 2 0.213452 5.808320 3 0.252506 6.871049 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 -7.769549100406736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7049 % Double Excitation Contribution (+/-): 0.0000 % / 1.2951 % ||T1||/||T2|| : 8.7302 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 | | 0.870577 | | 1 1 | 2 1 | 2 | | -0.337191 | | 1 1 | 3 1 | 3 | | -0.218810 | | 1 1 | 4 1 | 4 | | 0.216227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4307 % Double Excitation Contribution (+/-): 0.0000 % / 1.5693 % ||T1||/||T2|| : 7.9199 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 | | 0.225248 | | 1 1 | 2 1 | 2 | | 0.791778 | | 1 1 | 3 1 | 3 | | -0.469096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8423 % Double Excitation Contribution (+/-): 0.0000 % / 2.1577 % ||T1||/||T2|| : 6.7340 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 | | 0.396028 | | 1 1 | 2 1 | 2 | | 0.316112 | | 1 1 | 3 1 | 3 | | 0.790142 | | 1 1 | 4 1 | 4 | | -0.266591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049545 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041656 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037981 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032623 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056742 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.050603 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039500 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029378 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= 0.213452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123336 3.356152 2 0.213452 5.808320 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 -7.808603674070345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7049 % Double Excitation Contribution (+/-): 0.0000 % / 1.2951 % ||T1||/||T2|| : 8.7302 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 | | 0.870577 | | 1 1 | 2 1 | 2 | | -0.337191 | | 1 1 | 3 1 | 3 | | -0.218810 | | 1 1 | 4 1 | 4 | | 0.216227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4307 % Double Excitation Contribution (+/-): 0.0000 % / 1.5693 % ||T1||/||T2|| : 7.9199 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 | | 0.225248 | | 1 1 | 2 1 | 2 | | 0.791778 | | 1 1 | 3 1 | 3 | | -0.469096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025054 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123336 3.356152 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 -7.898719192560191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7049 % Double Excitation Contribution (+/-): 0.0000 % / 1.2951 % ||T1||/||T2|| : 8.7302 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 | | 0.870577 | | 1 1 | 2 1 | 2 | | -0.337191 | | 1 1 | 3 1 | 3 | | -0.218810 | | 1 1 | 4 1 | 4 | | 0.216227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022760 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.335461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1725053264 4.6941087136 2 0.2592804719 7.0553805378 3 0.3354610204 9.1283587137 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.849550173011051 @@ 2 2 -7.762775027506718 @@ 2 3 -7.686594478958789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3935 % Double Excitation Contribution : 9.6065 % ||T1||/||T2|| : 3.0675 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 | | 0.804830 | | 2 1 | 2 1 | 2 | | 0.477441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1670 % Double Excitation Contribution : 8.8330 % ||T1||/||T2|| : 3.2127 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 | | -0.506181 | | 2 1 | 2 1 | 2 | | 0.784386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0559 % Double Excitation Contribution : 8.9441 % ||T1||/||T2|| : 3.1907 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 | | 0.937000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059813 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= 0.335461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172505 4.694109 2 0.259280 7.055381 3 0.335461 9.128359 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 -7.686594478958789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3935 % Double Excitation Contribution : 9.6065 % ||T1||/||T2|| : 3.0675 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 | | 0.804830 | | 2 1 | 2 1 | 2 | | 0.477441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1670 % Double Excitation Contribution : 8.8330 % ||T1||/||T2|| : 3.2127 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 | | -0.506181 | | 2 1 | 2 1 | 2 | | 0.784386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0559 % Double Excitation Contribution : 8.9441 % ||T1||/||T2|| : 3.1907 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 | | 0.937000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059813 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= 0.259280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172505 4.694109 2 0.259280 7.055381 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 -7.762775027506719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3935 % Double Excitation Contribution : 9.6065 % ||T1||/||T2|| : 3.0675 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 | | 0.804830 | | 2 1 | 2 1 | 2 | | 0.477441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1670 % Double Excitation Contribution : 8.8330 % ||T1||/||T2|| : 3.2127 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 | | -0.506181 | | 2 1 | 2 1 | 2 | | 0.784386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059441 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172505 4.694109 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 -7.849550173011051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3935 % Double Excitation Contribution : 9.6065 % ||T1||/||T2|| : 3.0675 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 | | 0.804830 | | 2 1 | 2 1 | 2 | | 0.477441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.314957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1584490383 4.3116176596 2 0.2531762851 6.8892771666 3 0.3149572243 8.5704220408 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.863606461035356 @@ 2 2 -7.768879214267600 @@ 2 3 -7.707098275039094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.0000 % / 1.7478 % ||T1||/||T2|| : 7.4977 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 | | 0.766979 | | 2 1 | 2 1 | 2 | | 0.548622 | | 2 1 | 3 1 | 3 | | 0.266803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8874 % Double Excitation Contribution (+/-): 0.0000 % / 2.1126 % ||T1||/||T2|| : 6.8069 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 | | -0.613056 | | 2 1 | 2 1 | 2 | | 0.718994 | | 2 1 | 3 1 | 3 | | 0.209007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0602 % Double Excitation Contribution (+/-): 0.0000 % / 1.9398 % ||T1||/||T2|| : 7.1100 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 | | -0.318628 | | 2 1 | 3 1 | 3 | | 0.922407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027855 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= 0.314957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158449 4.311618 2 0.253176 6.889277 3 0.314957 8.570422 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 -7.707098275039094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.0000 % / 1.7478 % ||T1||/||T2|| : 7.4977 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 | | 0.766979 | | 2 1 | 2 1 | 2 | | 0.548622 | | 2 1 | 3 1 | 3 | | 0.266803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8874 % Double Excitation Contribution (+/-): 0.0000 % / 2.1126 % ||T1||/||T2|| : 6.8069 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 | | -0.613056 | | 2 1 | 2 1 | 2 | | 0.718994 | | 2 1 | 3 1 | 3 | | 0.209007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0602 % Double Excitation Contribution (+/-): 0.0000 % / 1.9398 % ||T1||/||T2|| : 7.1100 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 | | -0.318628 | | 2 1 | 3 1 | 3 | | 0.922407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027855 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= 0.253176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158449 4.311618 2 0.253176 6.889277 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 -7.768879214267600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.0000 % / 1.7478 % ||T1||/||T2|| : 7.4977 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 | | 0.766979 | | 2 1 | 2 1 | 2 | | 0.548622 | | 2 1 | 3 1 | 3 | | 0.266803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8874 % Double Excitation Contribution (+/-): 0.0000 % / 2.1126 % ||T1||/||T2|| : 6.8069 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 | | -0.613056 | | 2 1 | 2 1 | 2 | | 0.718994 | | 2 1 | 3 1 | 3 | | 0.209007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158449 4.311618 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 -7.863606461035356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.0000 % / 1.7478 % ||T1||/||T2|| : 7.4977 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 | | 0.766979 | | 2 1 | 2 1 | 2 | | 0.548622 | | 2 1 | 3 1 | 3 | | 0.266803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.335461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1725053264 4.6941087136 2 0.2592804719 7.0553805378 3 0.3354610204 9.1283587137 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.849550173011051 @@ 3 2 -7.762775027506718 @@ 3 3 -7.686594478958789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3935 % Double Excitation Contribution : 9.6065 % ||T1||/||T2|| : 3.0675 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 | | 0.804830 | | 3 1 | 2 1 | 2 | | 0.477441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1670 % Double Excitation Contribution : 8.8330 % ||T1||/||T2|| : 3.2127 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 | | -0.506181 | | 3 1 | 2 1 | 2 | | 0.784386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0559 % Double Excitation Contribution : 8.9441 % ||T1||/||T2|| : 3.1907 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 | | 0.937000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059813 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= 0.335461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172505 4.694109 2 0.259280 7.055381 3 0.335461 9.128359 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 -7.686594478958789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3935 % Double Excitation Contribution : 9.6065 % ||T1||/||T2|| : 3.0675 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 | | 0.804830 | | 3 1 | 2 1 | 2 | | 0.477441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1670 % Double Excitation Contribution : 8.8330 % ||T1||/||T2|| : 3.2127 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 | | -0.506181 | | 3 1 | 2 1 | 2 | | 0.784386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0559 % Double Excitation Contribution : 8.9441 % ||T1||/||T2|| : 3.1907 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 | | 0.937000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059813 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= 0.259280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172505 4.694109 2 0.259280 7.055381 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 -7.762775027506718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3935 % Double Excitation Contribution : 9.6065 % ||T1||/||T2|| : 3.0675 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 | | 0.804830 | | 3 1 | 2 1 | 2 | | 0.477441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1670 % Double Excitation Contribution : 8.8330 % ||T1||/||T2|| : 3.2127 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 | | -0.506181 | | 3 1 | 2 1 | 2 | | 0.784386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059441 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172505 4.694109 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 -7.849550173011051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3935 % Double Excitation Contribution : 9.6065 % ||T1||/||T2|| : 3.0675 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 | | 0.804830 | | 3 1 | 2 1 | 2 | | 0.477441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.314957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1584490383 4.3116176596 2 0.2531762851 6.8892771666 3 0.3149572243 8.5704220408 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.863606461035356 @@ 3 2 -7.768879214267600 @@ 3 3 -7.707098275039094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.0000 % / 1.7478 % ||T1||/||T2|| : 7.4977 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 | | 0.766979 | | 3 1 | 2 1 | 2 | | 0.548622 | | 3 1 | 3 1 | 3 | | 0.266803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8874 % Double Excitation Contribution (+/-): 0.0000 % / 2.1126 % ||T1||/||T2|| : 6.8069 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 | | -0.613056 | | 3 1 | 2 1 | 2 | | 0.718994 | | 3 1 | 3 1 | 3 | | 0.209007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0602 % Double Excitation Contribution (+/-): 0.0000 % / 1.9398 % ||T1||/||T2|| : 7.1100 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 | | -0.318628 | | 3 1 | 3 1 | 3 | | 0.922407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027855 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= 0.314957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158449 4.311618 2 0.253176 6.889277 3 0.314957 8.570422 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 -7.707098275039094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.0000 % / 1.7478 % ||T1||/||T2|| : 7.4977 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 | | 0.766979 | | 3 1 | 2 1 | 2 | | 0.548622 | | 3 1 | 3 1 | 3 | | 0.266803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8874 % Double Excitation Contribution (+/-): 0.0000 % / 2.1126 % ||T1||/||T2|| : 6.8069 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 | | -0.613056 | | 3 1 | 2 1 | 2 | | 0.718994 | | 3 1 | 3 1 | 3 | | 0.209007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0602 % Double Excitation Contribution (+/-): 0.0000 % / 1.9398 % ||T1||/||T2|| : 7.1100 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 | | -0.318628 | | 3 1 | 3 1 | 3 | | 0.922407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027855 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= 0.253176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158449 4.311618 2 0.253176 6.889277 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 -7.768879214267600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.0000 % / 1.7478 % ||T1||/||T2|| : 7.4977 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 | | 0.766979 | | 3 1 | 2 1 | 2 | | 0.548622 | | 3 1 | 3 1 | 3 | | 0.266803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8874 % Double Excitation Contribution (+/-): 0.0000 % / 2.1126 % ||T1||/||T2|| : 6.8069 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 | | -0.613056 | | 3 1 | 2 1 | 2 | | 0.718994 | | 3 1 | 3 1 | 3 | | 0.209007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158449 4.311618 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 -7.863606461035356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.0000 % / 1.7478 % ||T1||/||T2|| : 7.4977 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 | | 0.766979 | | 3 1 | 2 1 | 2 | | 0.548622 | | 3 1 | 3 1 | 3 | | 0.266803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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= 0.693493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3315776075 9.0226856723 2 0.5737628375 15.6128810169 3 0.6934927427 18.8708974687 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.690477891892263 @@ 4 2 -7.448292661851278 @@ 4 3 -7.328562756652938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7682 % Double Excitation Contribution : 9.2318 % ||T1||/||T2|| : 3.1356 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 | | 0.949443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190545 Printed all double excitations greater than 0.060768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4106 % Double Excitation Contribution : 98.5894 % ||T1||/||T2|| : 0.1196 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 | | -0.032904 | | 4 1 | 3 1 | 3 | | -0.113043 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.023754 Printed all double excitations greater than 0.198584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9366 % Double Excitation Contribution : 96.0634 % ||T1||/||T2|| : 0.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.062799 | | 4 1 | 3 1 | 3 | | -0.186223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.518189 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.502495 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.296702 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.296703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8577 Printed all single excitations greater than 0.039682 Printed all double excitations greater than 0.196024 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= 0.693493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331578 9.022686 2 0.573763 15.612881 3 0.693493 18.870897 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 -7.328562756652939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7682 % Double Excitation Contribution : 9.2318 % ||T1||/||T2|| : 3.1356 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 | | 0.949443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190545 Printed all double excitations greater than 0.060768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4106 % Double Excitation Contribution : 98.5894 % ||T1||/||T2|| : 0.1196 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 | | -0.032904 | | 4 1 | 3 1 | 3 | | -0.113043 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.023754 Printed all double excitations greater than 0.198584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9366 % Double Excitation Contribution : 96.0634 % ||T1||/||T2|| : 0.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.062799 | | 4 1 | 3 1 | 3 | | -0.186223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.518189 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.502495 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.296702 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.296703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8577 Printed all single excitations greater than 0.039682 Printed all double excitations greater than 0.196024 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= 0.573763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331578 9.022686 2 0.573763 15.612881 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 -7.448292661851278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7682 % Double Excitation Contribution : 9.2318 % ||T1||/||T2|| : 3.1356 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 | | 0.949443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190545 Printed all double excitations greater than 0.060768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4106 % Double Excitation Contribution : 98.5894 % ||T1||/||T2|| : 0.1196 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 | | -0.032904 | | 4 1 | 3 1 | 3 | | -0.113043 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.023754 Printed all double excitations greater than 0.198584 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331578 9.022686 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 -7.690477891892264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7682 % Double Excitation Contribution : 9.2318 % ||T1||/||T2|| : 3.1356 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 | | 0.949443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190545 Printed all double excitations greater than 0.060768 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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= 0.675747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3314629540 9.0195657917 2 0.5664022708 15.4125898082 3 0.6757472169 18.3880171483 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.690592545397972 @@ 4 2 -7.455653228558704 @@ 4 3 -7.346308282447172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6590 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 | | 0.985122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4126 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 | -0.392457 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 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 : 18.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5810 % Double Excitation Contribution (+/-): 0.0000 % / 99.4190 % ||T1||/||T2|| : 0.0764 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 | | -0.017852 | | 4 1 | 2 1 | 2 | | 0.052582 | | 4 1 | 3 1 | 3 | | 0.052200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.517744 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.360111 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.234328 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.517744 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.360111 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.234328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.015245 Printed all double excitations greater than 0.199418 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= 0.675747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331463 9.019566 2 0.566402 15.412590 3 0.675747 18.388017 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 -7.346308282447172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6590 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 | | 0.985122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4126 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 | -0.392457 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 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 : 18.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5810 % Double Excitation Contribution (+/-): 0.0000 % / 99.4190 % ||T1||/||T2|| : 0.0764 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 | | -0.017852 | | 4 1 | 2 1 | 2 | | 0.052582 | | 4 1 | 3 1 | 3 | | 0.052200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.517744 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.360111 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.234328 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.517744 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.360111 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.234328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.015245 Printed all double excitations greater than 0.199418 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= 0.566402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331463 9.019566 2 0.566402 15.412590 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 -7.455653228558704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6590 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 | | 0.985122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4126 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 | -0.392457 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 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= 0.331463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331463 9.019566 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 -7.690592545397972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6590 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 | | 0.985122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9861117395 Total MP2 energy: -8.0137578207 Total CC2 energy: -8.0138520608 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1452811 | 3.95330 | 31885.513 | 95.92 | | ^1A1 | 2 | 0.2417412 | 6.57811 | 53056.062 | 96.45 | | ^1A1 | 3 | 0.2606089 | 7.09153 | 57197.046 | 95.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1263395 | 3.43787 | 27728.311 | 99.49 | | ^3A1 | 2 | 0.2166886 | 5.89640 | 47557.649 | 99.32 | | ^3A1 | 3 | 0.2581049 | 7.02339 | 56647.476 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1809834 | 4.92481 | 39721.258 | 95.32 | | ^1B1 | 2 | 0.2659611 | 7.23717 | 58371.710 | 95.57 | | ^1B1 | 3 | 0.3444867 | 9.37396 | 75606.098 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1639889 | 4.46237 | 35991.412 | 99.41 | | ^3B1 | 2 | 0.2585240 | 7.03480 | 56739.459 | 99.01 | | ^3B1 | 3 | 0.3211314 | 8.73843 | 70480.205 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1809834 | 4.92481 | 39721.258 | 95.32 | | ^1B2 | 2 | 0.2659611 | 7.23717 | 58371.710 | 95.57 | | ^1B2 | 3 | 0.3444867 | 9.37396 | 75606.098 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1639889 | 4.46237 | 35991.412 | 99.41 | | ^3B2 | 2 | 0.2585240 | 7.03480 | 56739.459 | 99.01 | | ^3B2 | 3 | 0.3211314 | 8.73843 | 70480.205 | 99.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3394187 | 9.23605 | 74493.793 | 95.43 | | ^1A2 | 2 | 0.6789603 | 18.47545 | 149014.553 | 0.07 | | ^1A2 | 3 | 0.7649448 | 20.81521 | 167885.984 | 10.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3401257 | 9.25529 | 74648.955 | 99.20 | | ^3A2 | 2 | 0.6787031 | 18.46845 | 148958.121 | 0.00 | | ^3A2 | 3 | 0.7662012 | 20.84939 | 168161.716 | 6.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8685709728 2 ^1A1 -7.7721108548 3 ^1A1 -7.7532431429 1 ^3A1 -7.8875125765 2 ^3A1 -7.7971634670 3 ^3A1 -7.7557471687 1 ^1B1 -7.8328686931 2 ^1B1 -7.7478909778 3 ^1B1 -7.6693653258 1 ^3B1 -7.8498631193 2 ^3B1 -7.7553280596 3 ^3B1 -7.6927206131 1 ^1B2 -7.8328686931 2 ^1B2 -7.7478909778 3 ^1B2 -7.6693653258 1 ^3B2 -7.8498631193 2 ^3B2 -7.7553280596 3 ^3B2 -7.6927206131 1 ^1A2 -7.6744333636 2 ^1A2 -7.3348917914 3 ^1A2 -7.2489072246 1 ^3A2 -7.6737263935 2 ^3A2 -7.3351489156 3 ^3A2 -7.2476508980 Total SCF energy: -7.9861117395 Total RSTAR energy: -8.0138520608 Total CCSD energy: -8.0220554920 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1365592 | 3.71596 | 29971.274 | 90.76 | | ^1A1 | 2 | 0.2338281 | 6.36279 | 51319.346 | 91.84 | | ^1A1 | 3 | 0.2547212 | 6.93132 | 55904.851 | 91.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1233363 | 3.35615 | 27069.191 | 98.70 | | ^3A1 | 2 | 0.2134518 | 5.80832 | 46847.258 | 98.43 | | ^3A1 | 3 | 0.2525064 | 6.87105 | 55418.747 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1725053 | 4.69411 | 37860.542 | 90.39 | | ^1B1 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 | | ^1B1 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1584490 | 4.31162 | 34775.543 | 98.25 | | ^3B1 | 2 | 0.2531763 | 6.88928 | 55565.770 | 97.89 | | ^3B1 | 3 | 0.3149572 | 8.57042 | 69125.118 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1725053 | 4.69411 | 37860.542 | 90.39 | | ^1B2 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 | | ^1B2 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1584490 | 4.31162 | 34775.543 | 98.25 | | ^3B2 | 2 | 0.2531763 | 6.88928 | 55565.770 | 97.89 | | ^3B2 | 3 | 0.3149572 | 8.57042 | 69125.118 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3315776 | 9.02269 | 72772.872 | 90.77 | | ^1A2 | 2 | 0.5737628 | 15.61288 | 125926.384 | 1.41 | | ^1A2 | 3 | 0.6934927 | 18.87090 | 152204.061 | 3.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3314629 | 9.01957 | 72747.708 | 97.79 | | ^3A2 | 2 | 0.5664023 | 15.41259 | 124310.927 | 0.00 | | ^3A2 | 3 | 0.6757472 | 18.38802 | 148309.368 | 0.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8854963204 2 ^1A1 -7.7882273428 3 ^1A1 -7.7673342467 1 ^3A1 -7.8987191805 2 ^3A1 -7.8086036783 3 ^3A1 -7.7695490981 1 ^1B1 -7.8495501689 2 ^1B1 -7.7627750232 3 ^1B1 -7.6865944737 1 ^3B1 -7.8636064590 2 ^3B1 -7.7688792119 3 ^3B1 -7.7070982748 1 ^1B2 -7.8495501689 2 ^1B2 -7.7627750232 3 ^1B2 -7.6865944737 1 ^3B2 -7.8636064590 2 ^3B2 -7.7688792119 3 ^3B2 -7.7070982748 1 ^1A2 -7.6904778875 2 ^1A2 -7.4482926618 3 ^1A2 -7.3285627564 1 ^3A2 -7.6905925440 2 ^3A2 -7.4556532286 3 ^3A2 -7.3463082825 Total SCF energy: -7.9861117395 Total RSTAR energy: -8.0220554920 Total CC3 energy: -8.0220554994 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1365592 | 3.71596 | 29971.277 | 90.76 | | ^1A1 | 2 | 0.2338281 | 6.36279 | 51319.346 | 91.84 | | ^1A1 | 3 | 0.2547212 | 6.93132 | 55904.852 | 91.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1233363 | 3.35615 | 27069.190 | 98.70 | | ^3A1 | 2 | 0.2134518 | 5.80832 | 46847.260 | 98.43 | | ^3A1 | 3 | 0.2525064 | 6.87105 | 55418.748 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1725053 | 4.69411 | 37860.543 | 90.39 | | ^1B1 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 | | ^1B1 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1584490 | 4.31162 | 34775.544 | 98.25 | | ^3B1 | 2 | 0.2531763 | 6.88928 | 55565.771 | 97.89 | | ^3B1 | 3 | 0.3149572 | 8.57042 | 69125.120 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1725053 | 4.69411 | 37860.543 | 90.39 | | ^1B2 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 | | ^1B2 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1584490 | 4.31162 | 34775.544 | 98.25 | | ^3B2 | 2 | 0.2531763 | 6.88928 | 55565.771 | 97.89 | | ^3B2 | 3 | 0.3149572 | 8.57042 | 69125.120 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3315776 | 9.02269 | 72772.872 | 90.77 | | ^1A2 | 2 | 0.5737628 | 15.61288 | 125926.386 | 1.41 | | ^1A2 | 3 | 0.6934927 | 18.87090 | 152204.063 | 3.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3314630 | 9.01957 | 72747.709 | 97.79 | | ^3A2 | 2 | 0.5664023 | 15.41259 | 124310.928 | 0.00 | | ^3A2 | 3 | 0.6757472 | 18.38802 | 148309.370 | 0.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8854963141 2 ^1A1 -7.7882273509 3 ^1A1 -7.7673342504 1 ^3A1 -7.8987191926 2 ^3A1 -7.8086036741 3 ^3A1 -7.7695491004 1 ^1B1 -7.8495501730 2 ^1B1 -7.7627750275 3 ^1B1 -7.6865944790 1 ^3B1 -7.8636064610 2 ^3B1 -7.7688792143 3 ^3B1 -7.7070982750 1 ^1B2 -7.8495501730 2 ^1B2 -7.7627750275 3 ^1B2 -7.6865944790 1 ^3B2 -7.8636064610 2 ^3B2 -7.7688792143 3 ^3B2 -7.7070982750 1 ^1A2 -7.6904778919 2 ^1A2 -7.4482926619 3 ^1A2 -7.3285627567 1 ^3A2 -7.6905925454 2 ^3A2 -7.4556532286 3 ^3A2 -7.3463082824 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 268.811 41.990 Date and time (Linux) : Wed Oct 9 17:26:41 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 29 seconds Total wall time used in DALTON: 42.14 seconds Date and time (Linux) : Wed Oct 9 17:26:41 2019 Host name : nazare077.cluster