************************************************************************ *************** 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) : Sat Jan 18 07:26:53 2020 Host name : cribbar001 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-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-pVQZ 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 1.000 ******************************************************************* *********** 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-pVQZ" 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-pVQZ" 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 -0.12560398 Isotope 1 1 : 0.00000000 0.00000000 0.87439602 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- 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 -0.1256039821 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.246772 0.000000 1.000000 0.000000 IC 0.246772 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 2047960.77 MHz ( 68.312618 cm-1) @ Nuclear repulsion energy : 3.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 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 0.49758407 1.26473248 4.21869344 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.51 seconds Total CPU time used in HERMIT: 1.75 seconds Total wall time used in HERMIT: 0.58 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 -2.635787 -0.448543 -0.147613 -0.072057 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) : Sat Jan 18 07:26:54 2020 Host name : cribbar001 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 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** 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 0.78 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -7.14061079767 2.32D+00 -7.14D+00 2 0 0 0 Virial theorem: -V/T = 1.757706 @ MULPOP Li 0.56; H -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.27021038516 3.54D-01 -1.30D-01 2 0 0 0 Virial theorem: -V/T = 1.828149 @ MULPOP Li -0.51; H 0.51; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.28068753381 7.85D-02 -1.05D-02 2 0 0 0 Virial theorem: -V/T = 1.835101 @ MULPOP Li -0.62; H 0.62; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.28290103338 3.87D-02 -2.21D-03 2 0 0 0 Virial theorem: -V/T = 1.836192 @ MULPOP Li -0.52; H 0.52; ----------------------------------------------------------------------------- @ 5 -7.28408763069 1.29D-02 -1.19D-03 2 0 0 0 Virial theorem: -V/T = 1.836091 @ MULPOP Li -0.41; H 0.41; ----------------------------------------------------------------------------- @ 6 -7.28427616522 2.97D-03 -1.89D-04 2 0 0 0 Virial theorem: -V/T = 1.835969 @ MULPOP Li -0.38; H 0.38; ----------------------------------------------------------------------------- @ 7 -7.28428753589 4.30D-04 -1.14D-05 2 0 0 0 Virial theorem: -V/T = 1.835927 @ MULPOP Li -0.38; H 0.38; ----------------------------------------------------------------------------- @ 8 -7.28428768591 1.05D-04 -1.50D-07 2 0 0 0 Virial theorem: -V/T = 1.835929 @ MULPOP Li -0.39; H 0.39; ----------------------------------------------------------------------------- @ 9 -7.28428768969 1.54D-05 -3.79D-09 2 0 0 0 Virial theorem: -V/T = 1.835927 @ MULPOP Li -0.39; H 0.39; ----------------------------------------------------------------------------- @ 10 -7.28428768977 2.00D-06 -8.08D-11 2 0 0 0 Virial theorem: -V/T = 1.835927 @ MULPOP Li -0.39; H 0.39; ----------------------------------------------------------------------------- @ 11 -7.28428768977 4.96D-07 -1.80D-12 2 0 0 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -7.284287689774 4.96D-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 -2.78247654 -0.27300308 -0.00586017 0.04813832 0.04948041 0.14788398 0.16603145 0.17048251 0.18092835 0.34989137 0.39346578 0.44471406 0.45440344 0.46582093 0.50506070 0.67813958 0.78504401 0.93166594 0.98414607 1.05805353 1.19573365 1.23979445 2 B1 0.02885125 0.09228095 0.17495320 0.24664876 0.44744883 0.49341310 0.50136477 0.55219520 0.96484519 1.07202428 1.23719536 1.24457085 1.27615386 1.34107721 1.81485133 1.95254445 2.98017906 3.46328106 5.06505162 6.05018232 3 B2 0.02885125 0.09228095 0.17495320 0.24664876 0.44744883 0.49341310 0.50136477 0.55219520 0.96484519 1.07202428 1.23719536 1.24457085 1.27615386 1.34107721 1.81485133 1.95254445 2.98017906 3.46328106 5.06505162 6.05018232 4 A2 0.17048251 0.45440344 0.50506070 0.98414607 1.23979445 1.24613439 1.30823074 1.92789509 3.21465432 6.17567492 8.78085054 E(LUMO) : -0.00586017 au (symmetry 1) - E(HOMO) : -0.27300308 au (symmetry 1) ------------------------------------------ gap : 0.26714291 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.523 0.423 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.284287689774 @ Nuclear repulsion: 3.000000000000 @ Electronic energy: -10.284287689774 @ Final gradient norm: 0.000000495586 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : cribbar001 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 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 1.0242 0.0775 -0.0296 0.0086 -0.0706 -0.1062 0.0046 2 Li :s 0.0585 0.5775 -0.0233 -0.0622 -0.0675 -0.0387 -0.0706 3 Li :s 0.4610 0.1401 13.5560 50.8473 3.1190 66.2615 -85.2574 4 Li :s 0.3738 0.4686 -18.7294 -72.3230 24.7623-106.3307 88.8135 5 Li :s -0.0121 0.0294 2.2906 6.4478 -3.1218 6.3061 -4.9669 6 Li :pz 0.0689 0.2095 -0.0976 0.0630 0.0864 -0.0284 0.1326 7 Li :pz 0.0350 0.0042 -0.3603 -0.4319 2.3464 -5.4461 -2.4690 8 Li :pz 0.0037 0.0685 0.2005 1.8995 2.1254 -0.0141 -4.5638 9 Li :pz -0.0006 0.0026 -0.5067 -0.9103 -1.5762 0.3672 1.1943 10 Li :dxx -0.0295 -0.0091 0.0103 0.0300 -0.1204 0.1791 -0.0305 11 Li :dyy -0.0295 -0.0091 0.0103 0.0300 -0.1204 0.1791 -0.0305 12 Li :dzz -0.0241 -0.0159 -0.1064 -0.4259 -0.4531 -0.3260 1.1230 13 Li :dxx -0.1024 0.0085 0.4812 1.4344 -0.3150 3.9636 -1.1758 14 Li :dyy -0.1024 0.0085 0.4812 1.4344 -0.3150 3.9636 -1.1758 15 Li :dzz -0.0986 0.0242 0.6800 2.5371 0.4335 3.8253 -4.8461 16 Li :dxx -0.0579 -0.0280 2.1708 8.3900 -2.6691 12.7787 -11.1237 17 Li :dyy -0.0579 -0.0280 2.1708 8.3900 -2.6691 12.7787 -11.1237 18 Li :dzz -0.0563 -0.0276 2.3948 8.8061 -2.1608 14.3919 -11.6842 19 Li :fxxz -0.0014 0.0138 0.0621 0.1948 0.0246 0.5142 -0.2346 20 Li :fyyz -0.0014 0.0138 0.0621 0.1948 0.0246 0.5142 -0.2346 21 Li :fzzz -0.0024 0.0116 0.0392 0.1274 -0.0793 0.4087 -0.0739 22 Li :fxxz -0.0007 0.0180 0.1542 0.4823 0.1440 1.2594 -0.7178 23 Li :fyyz -0.0007 0.0180 0.1542 0.4823 0.1440 1.2594 -0.7178 24 Li :fzzz -0.0005 0.0170 0.1807 0.5693 0.2208 1.3304 -0.9331 25 Li :g500 0.0012 -0.0006 -0.0091 -0.0201 -0.0116 -0.0635 -0.0009 26 Li :g500 0.0025 -0.0011 -0.0182 -0.0402 -0.0233 -0.1269 -0.0019 27 Li :g500 0.0020 -0.0038 -0.0325 -0.1254 -0.0755 -0.1356 0.2664 28 Li :g500 0.0012 -0.0006 -0.0091 -0.0201 -0.0116 -0.0635 -0.0009 29 Li :g500 0.0020 -0.0038 -0.0325 -0.1254 -0.0755 -0.1356 0.2664 30 Li :g500 0.0008 -0.0033 -0.0245 -0.1072 -0.0763 -0.0739 0.2774 31 H :s 0.5496 0.7578 -0.2312 0.1857 0.1487 0.1291 0.2717 32 H :s -0.1803 0.0031 0.1050 0.2342 -0.0437 0.6849 -0.2489 33 H :s -0.3917 -0.0078 0.9843 2.8948 -0.7131 8.9044 -3.2261 34 H :s -0.2246 -0.1825 -5.4993 -18.4242 -15.7743 -26.7924 43.9453 35 H :pz -0.0415 0.0105 0.0026 0.0004 -0.0478 0.0713 0.0350 36 H :pz 0.0991 -0.0266 -0.0063 -0.0217 0.2232 -0.3097 -0.1570 37 H :pz 0.0497 0.0285 -0.0657 -0.2143 0.8285 -0.8620 -0.2264 41 H :dxx -0.0098 -0.0016 0.0157 0.0338 0.0026 0.0850 -0.0441 42 H :dyy -0.0098 -0.0016 0.0157 0.0338 0.0026 0.0850 -0.0441 43 H :dzz -0.0224 -0.0075 0.0137 0.0261 -0.0424 0.0751 -0.0142 44 H :fxxz -0.0072 0.0031 -0.0000 0.0011 -0.0184 0.0249 0.0147 45 H :fyyz -0.0072 0.0031 -0.0000 0.0011 -0.0184 0.0249 0.0147 46 H :fzzz -0.0079 0.0034 0.0004 0.0010 -0.0156 0.0263 0.0130 Orbital 8 9 10 11 12 1 Li :s 0.0000 0.3585 -0.2767 -0.2100 -0.4680 2 Li :s 0.0000 0.7044 -0.6789 -0.2311 -0.6816 3 Li :s 0.0000 -29.9770 136.1356 84.0126 39.7154 4 Li :s -0.0000 -30.8051-173.2014 10.7167 17.4832 5 Li :s 0.0000 2.8871 7.1300 -1.2554 -1.3285 6 Li :pz -0.0000 -0.0208 -0.0763 0.2989 0.0996 7 Li :pz -0.0000 -3.6045 -8.0940 9.9137 0.3121 8 Li :pz 0.0000 -4.6696 3.1997 6.3004 2.7628 9 Li :pz -0.0000 1.0407 -0.3286 -1.0022 -0.3353 10 Li :dxx -0.4059 0.3063 0.8017 -0.4366 -0.4655 11 Li :dyy 0.4059 0.3063 0.8017 -0.4366 -0.4655 12 Li :dzz -0.0000 1.3941 -1.6926 -3.6481 -1.3386 13 Li :dxx 1.8170 -1.0996 6.5547 0.0851 3.4016 14 Li :dyy -1.8170 -1.0996 6.5547 0.0851 3.4016 15 Li :dzz 0.0000 -2.7981 11.6115 9.8712 1.4030 16 Li :dxx -0.9041 3.2569 23.2208 -0.3305 -2.0605 17 Li :dyy 0.9041 3.2569 23.2208 -0.3305 -2.0605 18 Li :dzz 0.0000 1.0156 25.3382 1.1756 0.5626 19 Li :fxxz -0.0131 -0.2717 1.1405 0.2066 0.7005 20 Li :fyyz 0.0131 -0.2717 1.1405 0.2066 0.7005 21 Li :fzzz 0.0000 0.0498 0.8032 -0.2676 0.1303 22 Li :fxxz 0.0429 -1.0057 3.1551 1.7422 1.3946 23 Li :fyyz -0.0429 -1.0057 3.1551 1.7422 1.3946 24 Li :fzzz 0.0000 -1.1987 3.4519 1.9336 1.9419 25 Li :g500 -0.1386 0.0761 0.0165 -0.0093 -0.2050 26 Li :g500 0.0000 0.1523 0.0331 -0.0187 -0.4099 27 Li :g500 -0.1386 0.2831 -0.4009 -0.7909 -0.2450 28 Li :g500 0.1386 0.0761 0.0165 -0.0093 -0.2050 29 Li :g500 0.1386 0.2831 -0.4009 -0.7909 -0.2450 30 Li :g500 -0.0000 0.2434 -0.4318 -0.8398 -0.1060 31 H :s -0.0000 0.2369 -0.0618 0.3783 -0.0869 32 H :s 0.0000 -0.1002 1.2254 -0.6115 1.0527 33 H :s 0.0000 -2.4490 21.1627 4.7136 3.2572 34 H :s -0.0000 54.3264 -88.5539 -99.8540 -60.2823 35 H :pz 0.0000 0.0833 0.1135 -0.0798 -0.1330 36 H :pz -0.0000 -0.4225 -0.5405 0.4744 0.6156 37 H :pz 0.0000 -2.0044 -1.3487 3.7525 2.5963 41 H :dxx -0.0009 -0.0309 0.1444 -0.0863 0.1957 42 H :dyy 0.0009 -0.0309 0.1444 -0.0863 0.1957 43 H :dzz 0.0000 0.0994 0.1131 -0.3034 0.0259 44 H :fxxz 0.0003 0.0338 0.0421 -0.0323 -0.0545 45 H :fyyz -0.0003 0.0338 0.0421 -0.0323 -0.0545 46 H :fzzz 0.0000 0.0248 0.0441 -0.0183 -0.0434 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0177 -0.1180 -0.0401 0.0542 0.0073 0.0000 -0.0642 2 Li :px -1.5102 -3.5820 -2.4001 -8.7381 0.2025 -0.0000 -9.3031 3 Li :px -0.6578 -2.4629 -0.4442 -3.6960 -0.0610 -0.0000 -0.7888 4 Li :px 1.2609 1.4256 0.1104 1.1461 0.0074 0.0000 0.1472 5 Li :dxz -0.3797 -0.5906 -1.2217 -1.7406 -1.5904 -0.0000 -2.4861 6 Li :dxz 0.6099 0.2313 3.9830 1.1533 7.7968 0.0000 5.0554 7 Li :dxz -0.2119 0.1890 -1.8119 -0.0932 -1.6173 -0.0000 -0.9085 8 Li :fxxx 0.0966 0.2090 0.1439 0.5653 -0.0952 0.0822 0.6680 9 Li :fxyy 0.0966 0.2090 0.1439 0.5653 -0.0952 -0.2466 0.6680 10 Li :fxzz 0.0044 0.0075 -0.0124 0.0015 0.1183 0.0000 -0.1845 11 Li :fxxx 0.1804 0.4149 0.2065 1.1171 0.1226 -0.2631 0.6692 12 Li :fxyy 0.1804 0.4149 0.2065 1.1171 0.1226 0.7894 0.6692 13 Li :fxzz 0.1957 0.4363 0.3116 1.2228 -0.4990 0.0000 1.6136 14 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 0.0079 -0.3919 15 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 -0.0236 -0.3919 16 Li :g500 -0.0726 -0.0720 -0.3405 -0.2433 -0.6052 -0.0000 -0.5076 17 H :px 0.0040 -0.0114 0.0137 -0.0191 0.3299 -0.0000 -0.3203 18 H :px 0.0033 0.0480 -0.0485 0.1661 -1.2231 0.0000 1.3028 19 H :px 0.7101 1.5351 0.9700 4.1894 0.4752 0.0000 3.3272 21 H :dxz -0.0271 -0.0595 -0.0262 -0.1591 -0.0290 -0.0000 -0.0820 22 H :fxxx 0.0015 -0.0021 0.0059 -0.0060 0.1185 -0.0022 -0.1158 23 H :fxyy 0.0015 -0.0021 0.0059 -0.0060 0.1185 0.0065 -0.1158 24 H :fxzz 0.0023 -0.0006 0.0068 -0.0017 0.1224 -0.0000 -0.1142 Orbital 8 9 10 1 Li :px 0.4433 -0.0418 0.0881 2 Li :px 20.1037 9.9704 -39.3647 3 Li :px 3.4745 0.5881 -2.9196 4 Li :px -0.8108 -0.1016 0.5916 5 Li :dxz 3.3233 4.7040 -6.2678 6 Li :dxz -2.1991 -12.7356 2.0760 7 Li :dxz 0.0803 1.5065 0.0418 8 Li :fxxx -1.0828 -0.5421 2.3399 9 Li :fxyy -1.0828 -0.5421 2.3399 10 Li :fxzz -0.0502 -0.1558 -0.0730 11 Li :fxxx -2.2347 -0.8807 3.4880 12 Li :fxyy -2.2347 -0.8807 3.4880 13 Li :fxzz -2.2087 -0.8465 3.8426 14 Li :g500 0.3109 1.2488 -0.3559 15 Li :g500 0.3109 1.2488 -0.3559 16 Li :g500 0.4692 1.3353 -0.7363 17 H :px -0.0237 -0.2434 -0.2980 18 H :px 0.0283 0.9371 1.4483 19 H :px -8.2836 -4.4698 16.2726 20 H :dxz -0.0227 -0.0107 0.0297 21 H :dxz 0.2987 0.1264 -0.5841 22 H :fxxx -0.0168 -0.0919 -0.1026 23 H :fxyy -0.0168 -0.0919 -0.1026 24 H :fxzz -0.0239 -0.0960 -0.0857 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0177 -0.1180 -0.0401 0.0542 0.0073 -0.0000 -0.0642 2 Li :py -1.5102 -3.5820 -2.4001 -8.7381 0.2025 -0.0000 -9.3031 3 Li :py -0.6578 -2.4629 -0.4442 -3.6960 -0.0610 0.0000 -0.7888 4 Li :py 1.2609 1.4256 0.1104 1.1461 0.0074 -0.0000 0.1472 5 Li :dyz -0.3797 -0.5906 -1.2217 -1.7406 -1.5904 -0.0000 -2.4861 6 Li :dyz 0.6099 0.2313 3.9830 1.1533 7.7968 0.0000 5.0554 7 Li :dyz -0.2119 0.1890 -1.8119 -0.0932 -1.6173 -0.0000 -0.9085 8 Li :fxxy 0.0966 0.2090 0.1439 0.5653 -0.0952 -0.2466 0.6680 9 Li :fyyy 0.0966 0.2090 0.1439 0.5653 -0.0952 0.0822 0.6680 10 Li :fyzz 0.0044 0.0075 -0.0124 0.0015 0.1183 0.0000 -0.1845 11 Li :fxxy 0.1804 0.4149 0.2065 1.1171 0.1226 0.7894 0.6692 12 Li :fyyy 0.1804 0.4149 0.2065 1.1171 0.1226 -0.2631 0.6692 13 Li :fyzz 0.1957 0.4363 0.3116 1.2228 -0.4990 0.0000 1.6136 14 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 -0.0236 -0.3919 15 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 0.0079 -0.3919 16 Li :g500 -0.0726 -0.0720 -0.3405 -0.2433 -0.6052 -0.0000 -0.5076 17 H :py 0.0040 -0.0114 0.0137 -0.0191 0.3299 -0.0000 -0.3203 18 H :py 0.0033 0.0480 -0.0485 0.1661 -1.2231 0.0000 1.3028 19 H :py 0.7101 1.5351 0.9700 4.1894 0.4752 0.0000 3.3272 21 H :dyz -0.0271 -0.0595 -0.0262 -0.1591 -0.0290 -0.0000 -0.0820 22 H :fxxy 0.0015 -0.0021 0.0059 -0.0060 0.1185 0.0065 -0.1158 23 H :fyyy 0.0015 -0.0021 0.0059 -0.0060 0.1185 -0.0022 -0.1158 24 H :fyzz 0.0023 -0.0006 0.0068 -0.0017 0.1224 -0.0000 -0.1142 Orbital 8 9 10 1 Li :py 0.4433 -0.0418 0.0881 2 Li :py 20.1037 9.9704 -39.3647 3 Li :py 3.4745 0.5881 -2.9196 4 Li :py -0.8108 -0.1016 0.5916 5 Li :dyz 3.3233 4.7040 -6.2678 6 Li :dyz -2.1991 -12.7356 2.0760 7 Li :dyz 0.0803 1.5065 0.0418 8 Li :fxxy -1.0828 -0.5421 2.3399 9 Li :fyyy -1.0828 -0.5421 2.3399 10 Li :fyzz -0.0502 -0.1558 -0.0730 11 Li :fxxy -2.2347 -0.8807 3.4880 12 Li :fyyy -2.2347 -0.8807 3.4880 13 Li :fyzz -2.2087 -0.8465 3.8426 14 Li :g500 0.3109 1.2488 -0.3559 15 Li :g500 0.3109 1.2488 -0.3559 16 Li :g500 0.4692 1.3353 -0.7363 17 H :py -0.0237 -0.2434 -0.2980 18 H :py 0.0283 0.9371 1.4483 19 H :py -8.2836 -4.4698 16.2726 20 H :dyz -0.0227 -0.0107 0.0297 21 H :dyz 0.2987 0.1264 -0.5841 22 H :fxxy -0.0168 -0.0919 -0.1026 23 H :fyyy -0.0168 -0.0919 -0.1026 24 H :fyzz -0.0239 -0.0960 -0.0857 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8117 1.5633 -0.9577 3.0442 0.0529 0.0000 0.4826 2 Li :dxy -3.6340 -7.6159 4.0510 -11.5998 0.4408 -0.0000 -0.2745 3 Li :dxy 1.8082 1.6102 -0.8327 1.4568 -0.0382 0.0000 0.0530 4 Li :fxyz 0.0262 -0.2523 -0.4552 -0.2359 -0.1702 0.0000 1.7553 5 Li :fxyz -0.0858 0.7104 1.1440 0.1194 0.1856 -0.0000 -1.0675 6 Li :g500 0.2771 0.5852 -0.2830 1.0864 -0.1609 0.2887 -0.0154 7 Li :g500 0.2771 0.5852 -0.2830 1.0864 -0.1609 -0.2887 -0.0154 8 Li :g500 0.2772 0.5529 -0.3396 1.0679 0.6120 0.0000 0.1361 9 H :dxy -0.0001 -0.0126 -0.0141 -0.0073 0.0206 0.0000 0.0481 10 H :dxy 0.0018 0.0803 0.1191 0.0889 -0.1533 0.0000 -0.3353 11 H :fxyz -0.0006 0.0011 -0.0020 -0.0095 -0.0134 -0.0000 -0.0020 Orbital 8 9 10 1 Li :dxy -0.7609 1.2655 0.0284 2 Li :dxy 10.3414 2.7236 2.5489 3 Li :dxy -0.9957 -0.2201 -0.2398 4 Li :fxyz 0.0421 1.1819 -0.0457 5 Li :fxyz -0.0088 -0.5279 0.0167 6 Li :g500 -1.1451 -0.3786 -0.2809 7 Li :g500 -1.1451 -0.3786 -0.2809 8 Li :g500 -1.1436 -0.1613 -0.3603 9 H :dxy 0.0249 0.1568 -0.1505 10 H :dxy -0.1870 -2.1408 -0.1315 11 H :fxyz 0.0095 0.0333 1.0563 Total CPU time used in SIRIUS : 1.55 seconds Total wall time used in SIRIUS : 0.44 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : cribbar001 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 -2.7825 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 : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -7.3148737650035258 Iter. 1: Coupled cluster CC2 energy : -7.3148706071146750 Iter. 2: Coupled cluster CC2 energy : -7.3149501472082932 Iter. 3: Coupled cluster CC2 energy : -7.3149543632590239 Iter. 4: Coupled cluster CC2 energy : -7.3149527081576551 Iter. 5: Coupled cluster CC2 energy : -7.3149536640269739 Iter. 6: Coupled cluster CC2 energy : -7.3149539268032200 Iter. 7: Coupled cluster CC2 energy : -7.3149538632558073 Iter. 8: Coupled cluster CC2 energy : -7.3149538697111396 CC2 energy converged to within 0.10D-07 is -7.314953869711 Final 2-norm of the CC vector function: 1.01626662D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2842876898 Total MP2 energy: -7.3148737650 Total CC2 energy: -7.3149538697 +--------------------------------------------+ ! 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: 1700 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 0.0735737793 2.0020443767 2 0.1940878298 5.2813985065 3 0.2045536090 5.5661868467 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.241380090395384 @@ 1 2 -7.120866039934515 @@ 1 3 -7.110400260686542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0573 % Double Excitation Contribution : 2.9427 % ||T1||/||T2|| : 5.7430 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 | | 0.809548 | | 1 1 | 2 1 | 2 | | -0.484437 | | 1 1 | 5 1 | 5 | | -0.238194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073817 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068762 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.047138 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.045555 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.043915 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.034672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1008 % Double Excitation Contribution : 4.8992 % ||T1||/||T2|| : 4.4059 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 | | 0.505609 | | 1 1 | 2 1 | 2 | | 0.716002 | | 1 1 | 3 1 | 3 | | -0.263887 | | 1 1 | 5 1 | 5 | | 0.268465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076155 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055224 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.081746 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.069375 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.049197 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.057062 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.052522 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.050592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195039 Printed all double excitations greater than 0.044268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4956 % Double Excitation Contribution : 4.5044 % ||T1||/||T2|| : 4.6044 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 | | 0.205448 | | 1 1 | 3 1 | 3 | | 0.905454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.073265 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.045182 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.081302 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082972 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | 0.059027 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.072441 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042447 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.0446573927 1.2151894710 2 0.1805107991 4.9119487086 3 0.1953777056 5.3164978140 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.270296476996073 @@ 1 2 -7.134443070601166 @@ 1 3 -7.119576164079010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6764 % Double Excitation Contribution (+/-): 0.0000 % / 0.3236 % ||T1||/||T2|| : 17.5500 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 | | 0.777263 | | 1 1 | 2 1 | 2 | | -0.470068 | | 1 1 | 5 1 | 5 | | -0.319473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.015270 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.023493 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.012081 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.013548 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.019011 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.011463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199676 Printed all double excitations greater than 0.011378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1526 % Double Excitation Contribution (+/-): 0.0000 % / 0.8474 % ||T1||/||T2|| : 10.8172 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 | | -0.200040 | | 1 1 | 3 1 | 3 | | 0.800499 | | 1 1 | 4 1 | 4 | | 0.329165 | | 1 1 | 7 1 | 7 | | 0.324899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.049807 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.022858 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.023523 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.024908 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.019152 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7355 % Double Excitation Contribution (+/-): 0.0000 % / 1.2645 % ||T1||/||T2|| : 8.8365 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 | | 0.583266 | | 1 1 | 2 1 | 2 | | 0.721843 | | 1 1 | 5 1 | 5 | | 0.322455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057607 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.033021 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028451 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.033832 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026011 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028553 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033186 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.024610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022490 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1313062189 3.5730239704 2 0.2158098067 5.8724835657 3 0.2725853209 7.4174238978 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.183647650855804 @@ 2 2 -7.099144063035964 @@ 2 3 -7.042368548781307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3621 % Double Excitation Contribution : 4.6379 % ||T1||/||T2|| : 4.5345 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 | | 0.705573 | | 2 1 | 2 1 | 2 | | -0.625950 | | 2 1 | 4 1 | 4 | | 0.219639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084530 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.053567 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.061396 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.046475 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047134 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067863 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.043931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8900 % Double Excitation Contribution : 5.1100 % ||T1||/||T2|| : 4.3092 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 | | 0.660937 | | 2 1 | 2 1 | 2 | | 0.638082 | | 2 1 | 4 1 | 4 | | -0.314980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092858 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077107 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075814 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.052248 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055977 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2304 % Double Excitation Contribution : 4.7696 % ||T1||/||T2|| : 4.4684 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 | | 0.962783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.089612 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.076044 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.080301 | | 2 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.056592 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.066331 | | 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.043986 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.073083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195172 Printed all double excitations greater than 0.043679 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.0917589342 2.4968876120 2 0.2079198691 5.6577874419 3 0.2624784875 7.1424029699 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.223194935557070 @@ 2 2 -7.107034000649189 @@ 2 3 -7.052475382223504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6267 % Double Excitation Contribution (+/-): 0.0000 % / 0.3733 % ||T1||/||T2|| : 16.3368 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 | | -0.575879 | | 2 1 | 2 1 | 2 | | 0.675380 | | 2 1 | 3 1 | 3 | | 0.232770 | | 2 1 | 4 1 | 4 | | -0.355182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.019710 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.015732 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.017348 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.015504 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.015693 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.012800 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.014863 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.013222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.012219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7318 % Double Excitation Contribution (+/-): 0.0000 % / 1.2682 % ||T1||/||T2|| : 8.8234 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 | | 0.802715 | | 2 1 | 2 1 | 2 | | 0.458208 | | 2 1 | 4 1 | 4 | | -0.323856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.050719 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023103 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037019 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039314 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.028845 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.027414 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034238 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.024402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0609 % Double Excitation Contribution (+/-): 0.0000 % / 0.9391 % ||T1||/||T2|| : 10.2705 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 | | -0.321855 | | 2 1 | 3 1 | 3 | | 0.922315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045410 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.019814 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.029778 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.033296 | | 2 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.023300 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.019389 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019382 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1313062189 3.5730239704 2 0.2158098067 5.8724835657 3 0.2725853209 7.4174238978 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.183647650855804 @@ 3 2 -7.099144063035951 @@ 3 3 -7.042368548781313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3621 % Double Excitation Contribution : 4.6379 % ||T1||/||T2|| : 4.5345 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 | | 0.705573 | | 3 1 | 2 1 | 2 | | -0.625950 | | 3 1 | 4 1 | 4 | | 0.219639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084530 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.053567 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.061396 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.046475 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047134 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067863 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.043931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8900 % Double Excitation Contribution : 5.1100 % ||T1||/||T2|| : 4.3092 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 | | 0.660937 | | 3 1 | 2 1 | 2 | | 0.638082 | | 3 1 | 4 1 | 4 | | -0.314980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092858 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077107 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075814 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.052248 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055977 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2304 % Double Excitation Contribution : 4.7696 % ||T1||/||T2|| : 4.4684 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 | | 0.962783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.089612 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.076044 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.080301 | | 3 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.056592 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.066331 | | 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.043986 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.073083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195172 Printed all double excitations greater than 0.043679 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.0917589342 2.4968876120 2 0.2079198691 5.6577874419 3 0.2624784875 7.1424029699 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.223194935557072 @@ 3 2 -7.107034000649181 @@ 3 3 -7.052475382223506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6267 % Double Excitation Contribution (+/-): 0.0000 % / 0.3733 % ||T1||/||T2|| : 16.3368 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 | | -0.575879 | | 3 1 | 2 1 | 2 | | 0.675380 | | 3 1 | 3 1 | 3 | | 0.232770 | | 3 1 | 4 1 | 4 | | -0.355182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.019710 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.015732 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.017348 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.015504 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.015693 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.012800 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.014863 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.013222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.012219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7318 % Double Excitation Contribution (+/-): 0.0000 % / 1.2682 % ||T1||/||T2|| : 8.8234 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 | | 0.802715 | | 3 1 | 2 1 | 2 | | 0.458208 | | 3 1 | 4 1 | 4 | | -0.323856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.050719 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023103 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037019 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039314 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.028845 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.027414 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034238 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.024402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0609 % Double Excitation Contribution (+/-): 0.0000 % / 0.9391 % ||T1||/||T2|| : 10.2705 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 | | -0.321855 | | 3 1 | 3 1 | 3 | | 0.922315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045410 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.019814 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.029778 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.033296 | | 3 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.023300 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.019389 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019382 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2644211917 7.1952666410 2 0.5137180247 13.9789785459 3 0.5442148284 14.8088387889 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.050532677998320 @@ 4 2 -6.801235845002248 @@ 4 3 -6.770739041290462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6136 % Double Excitation Contribution : 5.3864 % ||T1||/||T2|| : 4.1911 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 | | 0.961254 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.106994 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.075065 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.088762 | | 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.059366 | | 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | -0.046776 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.067193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194539 Printed all double excitations greater than 0.046417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4761 % Double Excitation Contribution : 6.5239 % ||T1||/||T2|| : 3.7853 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 | | -0.875841 | | 4 1 | 3 1 | 3 | | 0.370974 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080730 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.055098 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.055098 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.086891 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.054711 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.062735 | | 4 1 1 1 | 5 5 1 1 | 5 5 | 625 | -0.054185 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.052945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.193366 Printed all double excitations greater than 0.051084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3131 % Double Excitation Contribution : 5.6869 % ||T1||/||T2|| : 4.0724 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 | | 0.396480 | | 4 1 | 3 1 | 3 | | 0.882364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.051398 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.051398 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.050582 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.048327 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.068741 | | 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.052408 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.060870 | | 4 1 1 1 | 5 9 1 1 | 5 9 | 669 | 0.047846 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.061275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194230 Printed all double excitations greater than 0.047694 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2654593710 7.2235169363 2 0.5148329796 14.0093180130 3 0.5432566663 14.7827658702 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.049494498716960 @@ 4 2 -6.800120890067726 @@ 4 3 -6.771697203450503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0527 % Double Excitation Contribution (+/-): 0.0000 % / 0.9473 % ||T1||/||T2|| : 10.2257 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 | | 0.981746 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.046848 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.019803 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.034262 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.036994 | | 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.027564 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.023945 | | 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | 0.019756 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1052 % Double Excitation Contribution (+/-): 0.0000 % / 0.8948 % ||T1||/||T2|| : 10.5239 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 | | 0.864292 | | 4 1 | 3 1 | 3 | | -0.459733 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.022597 | | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037430 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.026078 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.030390 | | 4 1 1 1 | 5 5 1 1 | 5 5 | (-) 625 | -0.021374 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.024603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1554 % Double Excitation Contribution (+/-): 0.0000 % / 0.8446 % ||T1||/||T2|| : 10.8350 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 | | -0.472647 | | 4 1 | 3 1 | 3 | | -0.872034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.023415 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.018812 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.034202 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.024385 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.026752 | | 4 1 1 1 | 5 9 1 1 | 5 9 | (-) 669 | 0.020323 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.026402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018381 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.3149538697111396 Iter. 1: Coupled cluster CCSD energy : -7.3210851226250107 Iter. 2: Coupled cluster CCSD energy : -7.3260033394383433 Iter. 3: Coupled cluster CCSD energy : -7.3261681694068930 Iter. 4: Coupled cluster CCSD energy : -7.3264092579396660 Iter. 5: Coupled cluster CCSD energy : -7.3265540919963046 Iter. 6: Coupled cluster CCSD energy : -7.3265542919973825 Iter. 7: Coupled cluster CCSD energy : -7.3265603116706819 Iter. 8: Coupled cluster CCSD energy : -7.3265709077267367 Iter. 9: Coupled cluster CCSD energy : -7.3265698518571103 Iter. 10: Coupled cluster CCSD energy : -7.3265694026545640 Iter. 11: Coupled cluster CCSD energy : -7.3265691033606961 Iter. 12: Coupled cluster CCSD energy : -7.3265691552173013 Iter. 13: Coupled cluster CCSD energy : -7.3265692255887886 Iter. 14: Coupled cluster CCSD energy : -7.3265692666774278 Iter. 15: Coupled cluster CCSD energy : -7.3265692708639891 CCSD energy converged to within 0.10D-07 is -7.326569270864 Final 2-norm of the CC vector function: 4.51884314D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2842876898 Total RSTAR energy: -7.3149538697 Total CCSD energy: -7.3265692709 +--------------------------------------------+ ! 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: 1700 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 0.0660573731 1.7975125595 2 0.1865229596 5.0755479168 3 0.1959576054 5.3322776902 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.260511897758436 @@ 1 2 -7.140046311294975 @@ 1 3 -7.130611665435303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7231 % Double Excitation Contribution : 12.2769 % ||T1||/||T2|| : 2.6731 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 | | 0.774238 | | 1 1 | 2 1 | 2 | | -0.456476 | | 1 1 | 5 1 | 5 | | -0.221667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.144431 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162262 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.091576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075376 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.131738 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.083646 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.070166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.187321 Printed all double excitations greater than 0.070077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8261 % Double Excitation Contribution : 13.1739 % ||T1||/||T2|| : 2.5673 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 | | 0.409799 | | 1 1 | 2 1 | 2 | | 0.646780 | | 1 1 | 3 1 | 3 | | -0.422871 | | 1 1 | 5 1 | 5 | | 0.223373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099664 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.153889 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.088581 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073517 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073169 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.074034 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.109844 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7114 % Double Excitation Contribution : 13.2886 % ||T1||/||T2|| : 2.5545 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 | | 0.300457 | | 1 1 | 2 1 | 2 | | 0.302295 | | 1 1 | 3 1 | 3 | | 0.782749 | | 1 1 | 5 1 | 5 | | 0.214852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.123552 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.130005 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.095334 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093394 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | 0.139851 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.089392 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.118543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.186238 Printed all double excitations greater than 0.072907 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.0477425524 1.2991409374 2 0.1743709458 4.7448748010 3 0.1883028917 5.1239823339 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.278826718432171 @@ 1 2 -7.152198325073173 @@ 1 3 -7.138266379163690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0559 % Double Excitation Contribution (+/-): 0.0000 % / 0.9441 % ||T1||/||T2|| : 10.2431 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 | | 0.785193 | | 1 1 | 2 1 | 2 | | -0.471374 | | 1 1 | 5 1 | 5 | | -0.306787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025783 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036547 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.024192 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021022 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.019916 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034913 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.021309 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6093 % Double Excitation Contribution (+/-): 0.0000 % / 3.3907 % ||T1||/||T2|| : 5.3379 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 | | -0.201547 | | 1 1 | 3 1 | 3 | | 0.809734 | | 1 1 | 4 1 | 4 | | 0.312407 | | 1 1 | 7 1 | 7 | | 0.322042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093791 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039716 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.038410 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.064526 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.055598 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1564 % Double Excitation Contribution (+/-): 0.0000 % / 3.8436 % ||T1||/||T2|| : 5.0017 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 | | 0.569253 | | 1 1 | 2 1 | 2 | | 0.708865 | | 1 1 | 5 1 | 5 | | 0.332484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.109629 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043214 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.078851 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.055027 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044034 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039210 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1204238160 3.2768987245 2 0.2084688499 5.6727259693 3 0.2615648077 7.1175404783 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.206145454890767 @@ 2 2 -7.118100421005479 @@ 2 3 -7.065004463156370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4352 % Double Excitation Contribution : 15.5648 % ||T1||/||T2|| : 2.3291 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 | | 0.660083 | | 2 1 | 2 1 | 2 | | -0.592553 | | 2 1 | 4 1 | 4 | | 0.203112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 | | 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.183777 Printed all double excitations greater than 0.078904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7241 % Double Excitation Contribution : 14.2759 % ||T1||/||T2|| : 2.4505 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 | | 0.634348 | | 2 1 | 2 1 | 2 | | 0.602974 | | 2 1 | 4 1 | 4 | | -0.294738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 | | 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185175 Printed all double excitations greater than 0.075567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7332 % Double Excitation Contribution : 15.2668 % ||T1||/||T2|| : 2.3559 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 | | 0.902562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 | | 2 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184101 Printed all double excitations greater than 0.078145 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.0914391126 2.4881848235 2 0.2008828838 5.4663013324 3 0.2530250285 6.8851612656 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.235130158312700 @@ 2 2 -7.125686387058006 @@ 2 3 -7.073544242349881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9933 % Double Excitation Contribution (+/-): 0.0000 % / 2.0067 % ||T1||/||T2|| : 6.9880 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 | | -0.589857 | | 2 1 | 2 1 | 2 | | 0.666987 | | 2 1 | 3 1 | 3 | | 0.225174 | | 2 1 | 4 1 | 4 | | -0.335078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2016 % Double Excitation Contribution (+/-): 0.0000 % / 3.7984 % ||T1||/||T2|| : 5.0326 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 | | 0.765267 | | 2 1 | 2 1 | 2 | | 0.486144 | | 2 1 | 4 1 | 4 | | -0.336259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1496 % Double Excitation Contribution (+/-): 0.0000 % / 3.8504 % ||T1||/||T2|| : 4.9971 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 | | -0.287830 | | 2 1 | 3 1 | 3 | | 0.918169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 | | 2 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039245 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1204238160 3.2768987245 2 0.2084688499 5.6727259693 3 0.2615648077 7.1175404783 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.206145454890763 @@ 3 2 -7.118100421005476 @@ 3 3 -7.065004463156351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4352 % Double Excitation Contribution : 15.5648 % ||T1||/||T2|| : 2.3291 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 | | 0.660083 | | 3 1 | 2 1 | 2 | | -0.592553 | | 3 1 | 4 1 | 4 | | 0.203112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 | | 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.183777 Printed all double excitations greater than 0.078904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7241 % Double Excitation Contribution : 14.2759 % ||T1||/||T2|| : 2.4505 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 | | 0.634348 | | 3 1 | 2 1 | 2 | | 0.602974 | | 3 1 | 4 1 | 4 | | -0.294738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 | | 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185175 Printed all double excitations greater than 0.075567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7332 % Double Excitation Contribution : 15.2668 % ||T1||/||T2|| : 2.3559 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 | | 0.902562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 | | 3 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184101 Printed all double excitations greater than 0.078145 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.0914391126 2.4881848235 2 0.2008828838 5.4663013324 3 0.2530250285 6.8851612656 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.235130158312702 @@ 3 2 -7.125686387058002 @@ 3 3 -7.073544242349874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9933 % Double Excitation Contribution (+/-): 0.0000 % / 2.0067 % ||T1||/||T2|| : 6.9880 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 | | -0.589857 | | 3 1 | 2 1 | 2 | | 0.666987 | | 3 1 | 3 1 | 3 | | 0.225174 | | 3 1 | 4 1 | 4 | | -0.335078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2016 % Double Excitation Contribution (+/-): 0.0000 % / 3.7984 % ||T1||/||T2|| : 5.0326 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 | | 0.765267 | | 3 1 | 2 1 | 2 | | 0.486144 | | 3 1 | 4 1 | 4 | | -0.336259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1496 % Double Excitation Contribution (+/-): 0.0000 % / 3.8504 % ||T1||/||T2|| : 4.9971 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 | | -0.287830 | | 3 1 | 3 1 | 3 | | 0.918169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 | | 3 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039245 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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 0.2533011623 6.8926752495 2 0.3596295539 9.7860179657 3 0.4906974228 13.3525561035 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.073268108515425 @@ 4 2 -6.966939716918230 @@ 4 3 -6.835871848031430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7623 % Double Excitation Contribution : 16.2377 % ||T1||/||T2|| : 2.2712 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 | | 0.901722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.185340 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.108897 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.106421 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101678 | | 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.132612 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.128239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.183044 Printed all double excitations greater than 0.080592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1892 % Double Excitation Contribution : 94.8108 % ||T1||/||T2|| : 0.2339 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 | | 0.140146 | | 4 1 | 2 1 | 2 | | 0.105287 | | 4 1 | 3 1 | 3 | | -0.130216 | | 4 1 | 4 1 | 4 | | -0.053921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.228041 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.314878 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.215997 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.314878 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.409371 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.254448 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.215996 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.254448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8314 Printed all single excitations greater than 0.045560 Printed all double excitations greater than 0.194742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5257 % Double Excitation Contribution : 76.4743 % ||T1||/||T2|| : 0.5546 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 | | -0.100773 | | 4 1 | 2 1 | 2 | | -0.381099 | | 4 1 | 3 1 | 3 | | 0.273837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.395422 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.257325 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207580 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.257332 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.247726 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.222546 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207586 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.222545 | | 3 2 1 1 | 4 4 1 1 | 4 4 | 76 | -0.181204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8936 Printed all single excitations greater than 0.097007 Printed all double excitations greater than 0.174899 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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 0.2550567713 6.9404477997 2 0.3503689867 9.5340251126 3 0.4812728944 13.0961016403 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.071512499544951 @@ 4 2 -6.976200284156078 @@ 4 3 -6.845296376430341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1252 % Double Excitation Contribution (+/-): 0.0000 % / 3.8748 % ||T1||/||T2|| : 4.9807 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 | | 0.967441 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.101572 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.060498 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.057366 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053981 | | 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.073155 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.040329 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.069725 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5340 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 | 0.234405 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.326934 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.225861 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.326939 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | 0.432455 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | -0.273796 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.225860 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | -0.273799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8412 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 : 13.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3234 % Double Excitation Contribution (+/-): 0.0000 % / 97.6766 % ||T1||/||T2|| : 0.1542 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 | | -0.035716 | | 4 1 | 2 1 | 2 | | -0.143801 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.436396 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.419781 | | 3 2 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.210977 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.436372 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.419754 | | 3 2 1 1 | 1 8 1 1 | 1 8 | (-) 169 | 0.210968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.030485 Printed all double excitations greater than 0.197663 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.3265692708639891 Iter. 1: Coupled cluster CC3 energy : -7.3265692794148043 CC3 energy converged to within 0.10D-07 is -7.326569279415 Final 2-norm of the CC vector function: 1.72533822D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2842876898 Total RSTAR energy: -7.3265692709 Total CC3 energy: -7.3265692794 +--------------------------------------------+ ! 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: 1700 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= 0.195958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0660573831 1.7975128318 2 0.1865229686 5.0755481616 3 0.1959576146 5.3322779408 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.260511896300030 @@ 1 2 -7.140046310848772 @@ 1 3 -7.130611664775158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7231 % Double Excitation Contribution : 12.2769 % ||T1||/||T2|| : 2.6731 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 | | 0.774238 | | 1 1 | 2 1 | 2 | | -0.456476 | | 1 1 | 5 1 | 5 | | -0.221667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.144431 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162262 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.091576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075376 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.131738 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.083646 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.070166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.187321 Printed all double excitations greater than 0.070077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8261 % Double Excitation Contribution : 13.1739 % ||T1||/||T2|| : 2.5673 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 | | 0.409799 | | 1 1 | 2 1 | 2 | | 0.646780 | | 1 1 | 3 1 | 3 | | -0.422871 | | 1 1 | 5 1 | 5 | | 0.223373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099664 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.153889 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.088581 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073517 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073169 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.074034 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.109844 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7114 % Double Excitation Contribution : 13.2886 % ||T1||/||T2|| : 2.5545 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 | | 0.300457 | | 1 1 | 2 1 | 2 | | 0.302295 | | 1 1 | 3 1 | 3 | | 0.782749 | | 1 1 | 5 1 | 5 | | 0.214852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.123552 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.130005 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.095334 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093394 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | 0.139851 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.089392 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.118543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.186238 Printed all double excitations greater than 0.072907 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= 0.195958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066057 1.797513 2 0.186523 5.075548 3 0.195958 5.332278 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 -7.130611664777897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7231 % Double Excitation Contribution : 12.2769 % ||T1||/||T2|| : 2.6731 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 | | 0.774238 | | 1 1 | 2 1 | 2 | | -0.456476 | | 1 1 | 5 1 | 5 | | -0.221667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.144431 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162262 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.091576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075376 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.131738 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.083646 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.070166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.187321 Printed all double excitations greater than 0.070077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8261 % Double Excitation Contribution : 13.1739 % ||T1||/||T2|| : 2.5673 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 | | 0.409799 | | 1 1 | 2 1 | 2 | | 0.646780 | | 1 1 | 3 1 | 3 | | -0.422871 | | 1 1 | 5 1 | 5 | | 0.223373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099664 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.153889 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.088581 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073517 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073169 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.074034 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.109844 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7114 % Double Excitation Contribution : 13.2886 % ||T1||/||T2|| : 2.5545 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 | | 0.300457 | | 1 1 | 2 1 | 2 | | 0.302295 | | 1 1 | 3 1 | 3 | | 0.782749 | | 1 1 | 5 1 | 5 | | 0.214852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.123552 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.130005 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.095334 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093394 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | 0.139851 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.089392 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.118543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.186238 Printed all double excitations greater than 0.072907 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= 0.186523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066057 1.797513 2 0.186523 5.075548 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 -7.140046310850040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7231 % Double Excitation Contribution : 12.2769 % ||T1||/||T2|| : 2.6731 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 | | 0.774238 | | 1 1 | 2 1 | 2 | | -0.456476 | | 1 1 | 5 1 | 5 | | -0.221667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.144431 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162262 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.091576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075376 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.131738 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.083646 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.070166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.187321 Printed all double excitations greater than 0.070077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8261 % Double Excitation Contribution : 13.1739 % ||T1||/||T2|| : 2.5673 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 | | 0.409799 | | 1 1 | 2 1 | 2 | | 0.646780 | | 1 1 | 3 1 | 3 | | -0.422871 | | 1 1 | 5 1 | 5 | | 0.223373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099664 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.153889 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.088581 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073517 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073169 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.074034 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.109844 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072592 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066057 1.797513 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 -7.260511896307989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7231 % Double Excitation Contribution : 12.2769 % ||T1||/||T2|| : 2.6731 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 | | 0.774238 | | 1 1 | 2 1 | 2 | | -0.456476 | | 1 1 | 5 1 | 5 | | -0.221667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.144431 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162262 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.091576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075376 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.131738 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.083646 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.070166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.187321 Printed all double excitations greater than 0.070077 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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= 0.188303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0477425606 1.2991411584 2 0.1743709555 4.7448750649 3 0.1883029028 5.1239826373 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.278826718861424 @@ 1 2 -7.152198323924473 @@ 1 3 -7.138266376565673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0559 % Double Excitation Contribution (+/-): 0.0000 % / 0.9441 % ||T1||/||T2|| : 10.2431 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 | | 0.785193 | | 1 1 | 2 1 | 2 | | -0.471374 | | 1 1 | 5 1 | 5 | | -0.306787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025783 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036547 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.024192 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021022 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.019916 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034913 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.021309 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6093 % Double Excitation Contribution (+/-): 0.0000 % / 3.3907 % ||T1||/||T2|| : 5.3379 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 | | -0.201547 | | 1 1 | 3 1 | 3 | | 0.809734 | | 1 1 | 4 1 | 4 | | 0.312407 | | 1 1 | 7 1 | 7 | | 0.322042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093791 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039716 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.038410 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.064526 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.055598 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1564 % Double Excitation Contribution (+/-): 0.0000 % / 3.8436 % ||T1||/||T2|| : 5.0017 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 | | 0.569253 | | 1 1 | 2 1 | 2 | | 0.708865 | | 1 1 | 5 1 | 5 | | 0.332484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.109629 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043214 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.078851 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.055027 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044034 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039210 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= 0.188303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047743 1.299141 2 0.174371 4.744875 3 0.188303 5.123983 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 -7.138266376565434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0559 % Double Excitation Contribution (+/-): 0.0000 % / 0.9441 % ||T1||/||T2|| : 10.2431 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 | | 0.785193 | | 1 1 | 2 1 | 2 | | -0.471374 | | 1 1 | 5 1 | 5 | | -0.306787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025783 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036547 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.024192 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021022 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.019916 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034913 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.021309 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6093 % Double Excitation Contribution (+/-): 0.0000 % / 3.3907 % ||T1||/||T2|| : 5.3379 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 | | -0.201547 | | 1 1 | 3 1 | 3 | | 0.809734 | | 1 1 | 4 1 | 4 | | 0.312407 | | 1 1 | 7 1 | 7 | | 0.322042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093791 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039716 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.038410 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.064526 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.055598 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1564 % Double Excitation Contribution (+/-): 0.0000 % / 3.8436 % ||T1||/||T2|| : 5.0017 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 | | 0.569253 | | 1 1 | 2 1 | 2 | | 0.708865 | | 1 1 | 5 1 | 5 | | 0.332484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.109629 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043214 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.078851 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.055027 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044034 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039210 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= 0.174371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047743 1.299141 2 0.174371 4.744875 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 -7.152198323924470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0559 % Double Excitation Contribution (+/-): 0.0000 % / 0.9441 % ||T1||/||T2|| : 10.2431 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 | | 0.785193 | | 1 1 | 2 1 | 2 | | -0.471374 | | 1 1 | 5 1 | 5 | | -0.306787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025783 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036547 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.024192 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021022 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.019916 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034913 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.021309 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6093 % Double Excitation Contribution (+/-): 0.0000 % / 3.3907 % ||T1||/||T2|| : 5.3379 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 | | -0.201547 | | 1 1 | 3 1 | 3 | | 0.809734 | | 1 1 | 4 1 | 4 | | 0.312407 | | 1 1 | 7 1 | 7 | | 0.322042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093791 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039716 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.038410 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.064526 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.055598 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.047743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047743 1.299141 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 -7.278826718861422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0559 % Double Excitation Contribution (+/-): 0.0000 % / 0.9441 % ||T1||/||T2|| : 10.2431 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 | | 0.785193 | | 1 1 | 2 1 | 2 | | -0.471374 | | 1 1 | 5 1 | 5 | | -0.306787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025783 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036547 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.024192 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021022 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.019916 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034913 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.021309 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019433 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.261565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1204238241 3.2768989461 2 0.2084688578 5.6727261847 3 0.2615648156 7.1175406922 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.206145455298536 @@ 2 2 -7.118100421642616 @@ 2 3 -7.065004463846515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4352 % Double Excitation Contribution : 15.5648 % ||T1||/||T2|| : 2.3291 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 | | 0.660083 | | 2 1 | 2 1 | 2 | | -0.592553 | | 2 1 | 4 1 | 4 | | 0.203112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 | | 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.183777 Printed all double excitations greater than 0.078904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7241 % Double Excitation Contribution : 14.2759 % ||T1||/||T2|| : 2.4505 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 | | 0.634348 | | 2 1 | 2 1 | 2 | | 0.602974 | | 2 1 | 4 1 | 4 | | -0.294738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 | | 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185175 Printed all double excitations greater than 0.075567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7332 % Double Excitation Contribution : 15.2668 % ||T1||/||T2|| : 2.3559 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 | | 0.902562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 | | 2 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184101 Printed all double excitations greater than 0.078145 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= 0.261565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120424 3.276899 2 0.208469 5.672726 3 0.261565 7.117541 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 -7.065004463846515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4352 % Double Excitation Contribution : 15.5648 % ||T1||/||T2|| : 2.3291 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 | | 0.660083 | | 2 1 | 2 1 | 2 | | -0.592553 | | 2 1 | 4 1 | 4 | | 0.203112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 | | 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.183777 Printed all double excitations greater than 0.078904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7241 % Double Excitation Contribution : 14.2759 % ||T1||/||T2|| : 2.4505 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 | | 0.634348 | | 2 1 | 2 1 | 2 | | 0.602974 | | 2 1 | 4 1 | 4 | | -0.294738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 | | 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185175 Printed all double excitations greater than 0.075567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7332 % Double Excitation Contribution : 15.2668 % ||T1||/||T2|| : 2.3559 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 | | 0.902562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 | | 2 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184101 Printed all double excitations greater than 0.078145 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= 0.208469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120424 3.276899 2 0.208469 5.672726 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 -7.118100421642619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4352 % Double Excitation Contribution : 15.5648 % ||T1||/||T2|| : 2.3291 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 | | 0.660083 | | 2 1 | 2 1 | 2 | | -0.592553 | | 2 1 | 4 1 | 4 | | 0.203112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 | | 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.183777 Printed all double excitations greater than 0.078904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7241 % Double Excitation Contribution : 14.2759 % ||T1||/||T2|| : 2.4505 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 | | 0.634348 | | 2 1 | 2 1 | 2 | | 0.602974 | | 2 1 | 4 1 | 4 | | -0.294738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 | | 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185175 Printed all double excitations greater than 0.075567 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120424 3.276899 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 -7.206145455298538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4352 % Double Excitation Contribution : 15.5648 % ||T1||/||T2|| : 2.3291 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 | | 0.660083 | | 2 1 | 2 1 | 2 | | -0.592553 | | 2 1 | 4 1 | 4 | | 0.203112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 | | 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.183777 Printed all double excitations greater than 0.078904 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.253025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0914391223 2.4881850875 2 0.2008828948 5.4663016316 3 0.2530250393 6.8851615600 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.235130157160557 @@ 2 2 -7.125686384616433 @@ 2 3 -7.073544240082524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9933 % Double Excitation Contribution (+/-): 0.0000 % / 2.0067 % ||T1||/||T2|| : 6.9880 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 | | -0.589857 | | 2 1 | 2 1 | 2 | | 0.666987 | | 2 1 | 3 1 | 3 | | 0.225174 | | 2 1 | 4 1 | 4 | | -0.335078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2016 % Double Excitation Contribution (+/-): 0.0000 % / 3.7984 % ||T1||/||T2|| : 5.0326 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 | | 0.765267 | | 2 1 | 2 1 | 2 | | 0.486144 | | 2 1 | 4 1 | 4 | | -0.336259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1496 % Double Excitation Contribution (+/-): 0.0000 % / 3.8504 % ||T1||/||T2|| : 4.9971 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 | | -0.287830 | | 2 1 | 3 1 | 3 | | 0.918169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 | | 2 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039245 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= 0.253025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091439 2.488185 2 0.200883 5.466302 3 0.253025 6.885162 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 -7.073544240082524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9933 % Double Excitation Contribution (+/-): 0.0000 % / 2.0067 % ||T1||/||T2|| : 6.9880 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 | | -0.589857 | | 2 1 | 2 1 | 2 | | 0.666987 | | 2 1 | 3 1 | 3 | | 0.225174 | | 2 1 | 4 1 | 4 | | -0.335078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2016 % Double Excitation Contribution (+/-): 0.0000 % / 3.7984 % ||T1||/||T2|| : 5.0326 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 | | 0.765267 | | 2 1 | 2 1 | 2 | | 0.486144 | | 2 1 | 4 1 | 4 | | -0.336259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1496 % Double Excitation Contribution (+/-): 0.0000 % / 3.8504 % ||T1||/||T2|| : 4.9971 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 | | -0.287830 | | 2 1 | 3 1 | 3 | | 0.918169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 | | 2 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039245 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= 0.200883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091439 2.488185 2 0.200883 5.466302 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 -7.125686384616434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9933 % Double Excitation Contribution (+/-): 0.0000 % / 2.0067 % ||T1||/||T2|| : 6.9880 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 | | -0.589857 | | 2 1 | 2 1 | 2 | | 0.666987 | | 2 1 | 3 1 | 3 | | 0.225174 | | 2 1 | 4 1 | 4 | | -0.335078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2016 % Double Excitation Contribution (+/-): 0.0000 % / 3.7984 % ||T1||/||T2|| : 5.0326 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 | | 0.765267 | | 2 1 | 2 1 | 2 | | 0.486144 | | 2 1 | 4 1 | 4 | | -0.336259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038979 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091439 2.488185 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 -7.235130157160558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9933 % Double Excitation Contribution (+/-): 0.0000 % / 2.0067 % ||T1||/||T2|| : 6.9880 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 | | -0.589857 | | 2 1 | 2 1 | 2 | | 0.666987 | | 2 1 | 3 1 | 3 | | 0.225174 | | 2 1 | 4 1 | 4 | | -0.335078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028332 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.261565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1204238241 3.2768989461 2 0.2084688578 5.6727261847 3 0.2615648156 7.1175406922 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.206145455298537 @@ 3 2 -7.118100421642620 @@ 3 3 -7.065004463846523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4352 % Double Excitation Contribution : 15.5648 % ||T1||/||T2|| : 2.3291 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 | | 0.660083 | | 3 1 | 2 1 | 2 | | -0.592553 | | 3 1 | 4 1 | 4 | | 0.203112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 | | 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.183777 Printed all double excitations greater than 0.078904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7241 % Double Excitation Contribution : 14.2759 % ||T1||/||T2|| : 2.4505 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 | | 0.634348 | | 3 1 | 2 1 | 2 | | 0.602974 | | 3 1 | 4 1 | 4 | | -0.294738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 | | 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185175 Printed all double excitations greater than 0.075567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7332 % Double Excitation Contribution : 15.2668 % ||T1||/||T2|| : 2.3559 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 | | 0.902562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 | | 3 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184101 Printed all double excitations greater than 0.078145 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= 0.261565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120424 3.276899 2 0.208469 5.672726 3 0.261565 7.117541 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 -7.065004463846524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4352 % Double Excitation Contribution : 15.5648 % ||T1||/||T2|| : 2.3291 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 | | 0.660083 | | 3 1 | 2 1 | 2 | | -0.592553 | | 3 1 | 4 1 | 4 | | 0.203112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 | | 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.183777 Printed all double excitations greater than 0.078904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7241 % Double Excitation Contribution : 14.2759 % ||T1||/||T2|| : 2.4505 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 | | 0.634348 | | 3 1 | 2 1 | 2 | | 0.602974 | | 3 1 | 4 1 | 4 | | -0.294738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 | | 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185175 Printed all double excitations greater than 0.075567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7332 % Double Excitation Contribution : 15.2668 % ||T1||/||T2|| : 2.3559 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 | | 0.902562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 | | 3 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184101 Printed all double excitations greater than 0.078145 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= 0.208469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120424 3.276899 2 0.208469 5.672726 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 -7.118100421642620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4352 % Double Excitation Contribution : 15.5648 % ||T1||/||T2|| : 2.3291 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 | | 0.660083 | | 3 1 | 2 1 | 2 | | -0.592553 | | 3 1 | 4 1 | 4 | | 0.203112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 | | 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.183777 Printed all double excitations greater than 0.078904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7241 % Double Excitation Contribution : 14.2759 % ||T1||/||T2|| : 2.4505 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 | | 0.634348 | | 3 1 | 2 1 | 2 | | 0.602974 | | 3 1 | 4 1 | 4 | | -0.294738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 | | 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185175 Printed all double excitations greater than 0.075567 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120424 3.276899 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 -7.206145455298537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4352 % Double Excitation Contribution : 15.5648 % ||T1||/||T2|| : 2.3291 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 | | 0.660083 | | 3 1 | 2 1 | 2 | | -0.592553 | | 3 1 | 4 1 | 4 | | 0.203112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 | | 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.183777 Printed all double excitations greater than 0.078904 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.253025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0914391223 2.4881850875 2 0.2008828948 5.4663016316 3 0.2530250393 6.8851615600 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.235130157160560 @@ 3 2 -7.125686384616434 @@ 3 3 -7.073544240082524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9933 % Double Excitation Contribution (+/-): 0.0000 % / 2.0067 % ||T1||/||T2|| : 6.9880 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 | | -0.589857 | | 3 1 | 2 1 | 2 | | 0.666987 | | 3 1 | 3 1 | 3 | | 0.225174 | | 3 1 | 4 1 | 4 | | -0.335078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2016 % Double Excitation Contribution (+/-): 0.0000 % / 3.7984 % ||T1||/||T2|| : 5.0326 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 | | 0.765267 | | 3 1 | 2 1 | 2 | | 0.486144 | | 3 1 | 4 1 | 4 | | -0.336259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1496 % Double Excitation Contribution (+/-): 0.0000 % / 3.8504 % ||T1||/||T2|| : 4.9971 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 | | -0.287830 | | 3 1 | 3 1 | 3 | | 0.918169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 | | 3 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039245 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= 0.253025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091439 2.488185 2 0.200883 5.466302 3 0.253025 6.885162 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 -7.073544240082525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9933 % Double Excitation Contribution (+/-): 0.0000 % / 2.0067 % ||T1||/||T2|| : 6.9880 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 | | -0.589857 | | 3 1 | 2 1 | 2 | | 0.666987 | | 3 1 | 3 1 | 3 | | 0.225174 | | 3 1 | 4 1 | 4 | | -0.335078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2016 % Double Excitation Contribution (+/-): 0.0000 % / 3.7984 % ||T1||/||T2|| : 5.0326 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 | | 0.765267 | | 3 1 | 2 1 | 2 | | 0.486144 | | 3 1 | 4 1 | 4 | | -0.336259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1496 % Double Excitation Contribution (+/-): 0.0000 % / 3.8504 % ||T1||/||T2|| : 4.9971 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 | | -0.287830 | | 3 1 | 3 1 | 3 | | 0.918169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 | | 3 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039245 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= 0.200883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091439 2.488185 2 0.200883 5.466302 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 -7.125686384616434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9933 % Double Excitation Contribution (+/-): 0.0000 % / 2.0067 % ||T1||/||T2|| : 6.9880 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 | | -0.589857 | | 3 1 | 2 1 | 2 | | 0.666987 | | 3 1 | 3 1 | 3 | | 0.225174 | | 3 1 | 4 1 | 4 | | -0.335078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2016 % Double Excitation Contribution (+/-): 0.0000 % / 3.7984 % ||T1||/||T2|| : 5.0326 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 | | 0.765267 | | 3 1 | 2 1 | 2 | | 0.486144 | | 3 1 | 4 1 | 4 | | -0.336259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038979 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091439 2.488185 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 -7.235130157160559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9933 % Double Excitation Contribution (+/-): 0.0000 % / 2.0067 % ||T1||/||T2|| : 6.9880 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 | | -0.589857 | | 3 1 | 2 1 | 2 | | 0.666987 | | 3 1 | 3 1 | 3 | | 0.225174 | | 3 1 | 4 1 | 4 | | -0.335078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028332 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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= 0.490697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2533011702 6.8926754643 2 0.3596295624 9.7860181970 3 0.4906974312 13.3525563320 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.073268109172404 @@ 4 2 -6.966939716969069 @@ 4 3 -6.835871848184595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7623 % Double Excitation Contribution : 16.2377 % ||T1||/||T2|| : 2.2712 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 | | 0.901722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.185340 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.108897 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.106421 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101678 | | 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.132612 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.128239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.183044 Printed all double excitations greater than 0.080592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1892 % Double Excitation Contribution : 94.8108 % ||T1||/||T2|| : 0.2339 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 | | 0.140146 | | 4 1 | 2 1 | 2 | | 0.105287 | | 4 1 | 3 1 | 3 | | -0.130216 | | 4 1 | 4 1 | 4 | | -0.053921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.228041 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.314878 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.215997 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.314878 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.409371 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.254448 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.215996 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.254448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8314 Printed all single excitations greater than 0.045560 Printed all double excitations greater than 0.194742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5257 % Double Excitation Contribution : 76.4743 % ||T1||/||T2|| : 0.5546 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 | | -0.100773 | | 4 1 | 2 1 | 2 | | -0.381099 | | 4 1 | 3 1 | 3 | | 0.273837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.395422 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.257325 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207580 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.257332 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.247726 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.222546 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207586 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.222545 | | 3 2 1 1 | 4 4 1 1 | 4 4 | 76 | -0.181204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8936 Printed all single excitations greater than 0.097007 Printed all double excitations greater than 0.174899 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= 0.490697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253301 6.892675 2 0.359630 9.786018 3 0.490697 13.352556 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 -6.835871848184595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7623 % Double Excitation Contribution : 16.2377 % ||T1||/||T2|| : 2.2712 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 | | 0.901722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.185340 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.108897 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.106421 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101678 | | 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.132612 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.128239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.183044 Printed all double excitations greater than 0.080592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1892 % Double Excitation Contribution : 94.8108 % ||T1||/||T2|| : 0.2339 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 | | 0.140146 | | 4 1 | 2 1 | 2 | | 0.105287 | | 4 1 | 3 1 | 3 | | -0.130216 | | 4 1 | 4 1 | 4 | | -0.053921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.228041 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.314878 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.215997 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.314878 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.409371 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.254448 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.215996 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.254448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8314 Printed all single excitations greater than 0.045560 Printed all double excitations greater than 0.194742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5257 % Double Excitation Contribution : 76.4743 % ||T1||/||T2|| : 0.5546 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 | | -0.100773 | | 4 1 | 2 1 | 2 | | -0.381099 | | 4 1 | 3 1 | 3 | | 0.273837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.395422 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.257325 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207580 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.257332 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.247726 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.222546 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207586 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.222545 | | 3 2 1 1 | 4 4 1 1 | 4 4 | 76 | -0.181204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8936 Printed all single excitations greater than 0.097007 Printed all double excitations greater than 0.174899 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= 0.359630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253301 6.892675 2 0.359630 9.786018 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 -6.966939716969067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7623 % Double Excitation Contribution : 16.2377 % ||T1||/||T2|| : 2.2712 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 | | 0.901722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.185340 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.108897 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.106421 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101678 | | 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.132612 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.128239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.183044 Printed all double excitations greater than 0.080592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1892 % Double Excitation Contribution : 94.8108 % ||T1||/||T2|| : 0.2339 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 | | 0.140146 | | 4 1 | 2 1 | 2 | | 0.105287 | | 4 1 | 3 1 | 3 | | -0.130216 | | 4 1 | 4 1 | 4 | | -0.053921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.228041 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.314878 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.215997 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.314878 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.409371 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.254448 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.215996 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.254448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8314 Printed all single excitations greater than 0.045560 Printed all double excitations greater than 0.194742 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253301 6.892675 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 -7.073268109172407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7623 % Double Excitation Contribution : 16.2377 % ||T1||/||T2|| : 2.2712 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 | | 0.901722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.185340 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.108897 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.106421 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101678 | | 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.132612 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.128239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.183044 Printed all double excitations greater than 0.080592 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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= 0.481273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550567822 6.9404480959 2 0.3503689953 9.5340253452 3 0.4812729030 13.0961018742 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.071512497209469 @@ 4 2 -6.976200284156065 @@ 4 3 -6.845296376385997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1252 % Double Excitation Contribution (+/-): 0.0000 % / 3.8748 % ||T1||/||T2|| : 4.9807 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 | | 0.967441 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.101572 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.060498 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.057366 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053981 | | 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.073155 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.040329 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.069725 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5340 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 | 0.234405 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.326934 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.225861 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.326939 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | 0.432455 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | -0.273796 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.225860 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | -0.273799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8412 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 : 13.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3234 % Double Excitation Contribution (+/-): 0.0000 % / 97.6766 % ||T1||/||T2|| : 0.1542 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 | | -0.035716 | | 4 1 | 2 1 | 2 | | -0.143801 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.436396 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.419781 | | 3 2 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.210977 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.436372 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.419754 | | 3 2 1 1 | 1 8 1 1 | 1 8 | (-) 169 | 0.210968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.030485 Printed all double excitations greater than 0.197663 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= 0.481273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255057 6.940448 2 0.350369 9.534025 3 0.481273 13.096102 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 -6.845296376385998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1252 % Double Excitation Contribution (+/-): 0.0000 % / 3.8748 % ||T1||/||T2|| : 4.9807 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 | | 0.967441 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.101572 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.060498 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.057366 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053981 | | 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.073155 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.040329 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.069725 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5340 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 | 0.234405 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.326934 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.225861 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.326939 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | 0.432455 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | -0.273796 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.225860 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | -0.273799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8412 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 : 13.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3234 % Double Excitation Contribution (+/-): 0.0000 % / 97.6766 % ||T1||/||T2|| : 0.1542 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 | | -0.035716 | | 4 1 | 2 1 | 2 | | -0.143801 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.436396 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.419781 | | 3 2 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.210977 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.436372 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.419754 | | 3 2 1 1 | 1 8 1 1 | 1 8 | (-) 169 | 0.210968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.030485 Printed all double excitations greater than 0.197663 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= 0.350369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255057 6.940448 2 0.350369 9.534025 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 -6.976200284156065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1252 % Double Excitation Contribution (+/-): 0.0000 % / 3.8748 % ||T1||/||T2|| : 4.9807 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 | | 0.967441 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.101572 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.060498 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.057366 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053981 | | 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.073155 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.040329 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.069725 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5340 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 | 0.234405 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.326934 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.225861 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.326939 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | 0.432455 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | -0.273796 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.225860 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | -0.273799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8412 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= 0.255057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255057 6.940448 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 -7.071512497209469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1252 % Double Excitation Contribution (+/-): 0.0000 % / 3.8748 % ||T1||/||T2|| : 4.9807 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 | | 0.967441 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.101572 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.060498 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.057366 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053981 | | 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.073155 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.040329 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.069725 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039369 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.2842876898 Total MP2 energy: -7.3148737650 Total CC2 energy: -7.3149538697 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0735738 | 2.00204 | 16147.578 | 97.06 | | ^1A1 | 2 | 0.1940878 | 5.28140 | 42597.354 | 95.10 | | ^1A1 | 3 | 0.2045536 | 5.56619 | 44894.328 | 95.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0446574 | 1.21519 | 9801.165 | 99.68 | | ^3A1 | 2 | 0.1805108 | 4.91195 | 39617.541 | 99.15 | | ^3A1 | 3 | 0.1953777 | 5.31650 | 42880.450 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1313062 | 3.57302 | 28818.384 | 95.36 | | ^1B1 | 2 | 0.2158098 | 5.87248 | 47364.777 | 94.89 | | ^1B1 | 3 | 0.2725853 | 7.41742 | 59825.562 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0917589 | 2.49689 | 20138.758 | 99.63 | | ^3B1 | 2 | 0.2079199 | 5.65779 | 45633.136 | 98.73 | | ^3B1 | 3 | 0.2624785 | 7.14240 | 57607.369 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1313062 | 3.57302 | 28818.384 | 95.36 | | ^1B2 | 2 | 0.2158098 | 5.87248 | 47364.777 | 94.89 | | ^1B2 | 3 | 0.2725853 | 7.41742 | 59825.562 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0917589 | 2.49689 | 20138.758 | 99.63 | | ^3B2 | 2 | 0.2079199 | 5.65779 | 45633.136 | 98.73 | | ^3B2 | 3 | 0.2624785 | 7.14240 | 57607.369 | 99.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2644212 | 7.19527 | 58033.743 | 94.61 | | ^1A2 | 2 | 0.5137180 | 13.97898 | 112748.073 | 93.48 | | ^1A2 | 3 | 0.5442148 | 14.80884 | 119441.348 | 94.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2654594 | 7.22352 | 58261.597 | 99.05 | | ^3A2 | 2 | 0.5148330 | 14.00932 | 112992.777 | 99.11 | | ^3A2 | 3 | 0.5432567 | 14.78277 | 119231.055 | 99.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2413800904 2 ^1A1 -7.1208660399 3 ^1A1 -7.1104002607 1 ^3A1 -7.2702964770 2 ^3A1 -7.1344430706 3 ^3A1 -7.1195761641 1 ^1B1 -7.1836476509 2 ^1B1 -7.0991440630 3 ^1B1 -7.0423685488 1 ^3B1 -7.2231949356 2 ^3B1 -7.1070340006 3 ^3B1 -7.0524753822 1 ^1B2 -7.1836476509 2 ^1B2 -7.0991440630 3 ^1B2 -7.0423685488 1 ^3B2 -7.2231949356 2 ^3B2 -7.1070340006 3 ^3B2 -7.0524753822 1 ^1A2 -7.0505326780 2 ^1A2 -6.8012358450 3 ^1A2 -6.7707390413 1 ^3A2 -7.0494944987 2 ^3A2 -6.8001208901 3 ^3A2 -6.7716972035 Total SCF energy: -7.2842876898 Total RSTAR energy: -7.3149538697 Total CCSD energy: -7.3265692709 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0660574 | 1.79751 | 14497.917 | 87.72 | | ^1A1 | 2 | 0.1865230 | 5.07555 | 40937.057 | 86.83 | | ^1A1 | 3 | 0.1959576 | 5.33228 | 43007.723 | 86.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0477426 | 1.29914 | 10478.279 | 99.06 | | ^3A1 | 2 | 0.1743709 | 4.74487 | 38269.999 | 96.61 | | ^3A1 | 3 | 0.1883029 | 5.12398 | 41327.707 | 96.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1204238 | 3.27690 | 26429.972 | 84.44 | | ^1B1 | 2 | 0.2084688 | 5.67273 | 45753.624 | 85.72 | | ^1B1 | 3 | 0.2615648 | 7.11754 | 57406.839 | 84.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0914391 | 2.48818 | 20068.565 | 97.99 | | ^3B1 | 2 | 0.2008829 | 5.46630 | 44088.696 | 96.20 | | ^3B1 | 3 | 0.2530250 | 6.88516 | 55532.574 | 96.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1204238 | 3.27690 | 26429.972 | 84.44 | | ^1B2 | 2 | 0.2084688 | 5.67273 | 45753.624 | 85.72 | | ^1B2 | 3 | 0.2615648 | 7.11754 | 57406.839 | 84.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0914391 | 2.48818 | 20068.565 | 97.99 | | ^3B2 | 2 | 0.2008829 | 5.46630 | 44088.696 | 96.20 | | ^3B2 | 3 | 0.2530250 | 6.88516 | 55532.574 | 96.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2533012 | 6.89268 | 55593.179 | 83.76 | | ^1A2 | 2 | 0.3596296 | 9.78602 | 78929.563 | 5.19 | | ^1A2 | 3 | 0.4906974 | 13.35256 | 107695.635 | 23.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2550568 | 6.94045 | 55978.490 | 96.13 | | ^3A2 | 2 | 0.3503690 | 9.53403 | 76897.103 | 0.00 | | ^3A2 | 3 | 0.4812729 | 13.09610 | 105627.190 | 2.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2605118978 2 ^1A1 -7.1400463113 3 ^1A1 -7.1306116654 1 ^3A1 -7.2788267184 2 ^3A1 -7.1521983251 3 ^3A1 -7.1382663792 1 ^1B1 -7.2061454549 2 ^1B1 -7.1181004210 3 ^1B1 -7.0650044632 1 ^3B1 -7.2351301583 2 ^3B1 -7.1256863871 3 ^3B1 -7.0735442423 1 ^1B2 -7.2061454549 2 ^1B2 -7.1181004210 3 ^1B2 -7.0650044632 1 ^3B2 -7.2351301583 2 ^3B2 -7.1256863871 3 ^3B2 -7.0735442423 1 ^1A2 -7.0732681085 2 ^1A2 -6.9669397169 3 ^1A2 -6.8358718480 1 ^3A2 -7.0715124995 2 ^3A2 -6.9762002842 3 ^3A2 -6.8452963764 Total SCF energy: -7.2842876898 Total RSTAR energy: -7.3265692709 Total CC3 energy: -7.3265692794 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0660574 | 1.79751 | 14497.920 | 87.72 | | ^1A1 | 2 | 0.1865230 | 5.07555 | 40937.059 | 86.83 | | ^1A1 | 3 | 0.1959576 | 5.33228 | 43007.725 | 86.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0477426 | 1.29914 | 10478.281 | 99.06 | | ^3A1 | 2 | 0.1743710 | 4.74488 | 38270.001 | 96.61 | | ^3A1 | 3 | 0.1883029 | 5.12398 | 41327.710 | 96.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1204238 | 3.27690 | 26429.974 | 84.44 | | ^1B1 | 2 | 0.2084689 | 5.67273 | 45753.625 | 85.72 | | ^1B1 | 3 | 0.2615648 | 7.11754 | 57406.841 | 84.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0914391 | 2.48819 | 20068.567 | 97.99 | | ^3B1 | 2 | 0.2008829 | 5.46630 | 44088.699 | 96.20 | | ^3B1 | 3 | 0.2530250 | 6.88516 | 55532.577 | 96.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1204238 | 3.27690 | 26429.974 | 84.44 | | ^1B2 | 2 | 0.2084689 | 5.67273 | 45753.625 | 85.72 | | ^1B2 | 3 | 0.2615648 | 7.11754 | 57406.841 | 84.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0914391 | 2.48819 | 20068.567 | 97.99 | | ^3B2 | 2 | 0.2008829 | 5.46630 | 44088.699 | 96.20 | | ^3B2 | 3 | 0.2530250 | 6.88516 | 55532.577 | 96.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2533012 | 6.89268 | 55593.180 | 83.76 | | ^1A2 | 2 | 0.3596296 | 9.78602 | 78929.565 | 5.19 | | ^1A2 | 3 | 0.4906974 | 13.35256 | 107695.637 | 23.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2550568 | 6.94045 | 55978.493 | 96.13 | | ^3A2 | 2 | 0.3503690 | 9.53403 | 76897.105 | 0.00 | | ^3A2 | 3 | 0.4812729 | 13.09610 | 105627.192 | 2.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2605118963 2 ^1A1 -7.1400463109 3 ^1A1 -7.1306116648 1 ^3A1 -7.2788267189 2 ^3A1 -7.1521983239 3 ^3A1 -7.1382663766 1 ^1B1 -7.2061454553 2 ^1B1 -7.1181004216 3 ^1B1 -7.0650044638 1 ^3B1 -7.2351301572 2 ^3B1 -7.1256863846 3 ^3B1 -7.0735442401 1 ^1B2 -7.2061454553 2 ^1B2 -7.1181004216 3 ^1B2 -7.0650044638 1 ^3B2 -7.2351301572 2 ^3B2 -7.1256863846 3 ^3B2 -7.0735442401 1 ^1A2 -7.0732681092 2 ^1A2 -6.9669397170 3 ^1A2 -6.8358718482 1 ^3A2 -7.0715124972 2 ^3A2 -6.9762002842 3 ^3A2 -6.8452963764 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1370.185 428.121 Date and time (Linux) : Sat Jan 18 07:34:03 2020 Host name : cribbar001 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 54 seconds Total wall time used in DALTON: 7 minutes 9 seconds Date and time (Linux) : Sat Jan 18 07:34:03 2020 Host name : cribbar001