************************************************************************ *************** 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 07:37:55 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.800 ******************************************************************* *********** 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 -0.35169115 Isotope 1 1 : 0.00000000 0.00000000 2.44830885 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 -0.3516911500 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.934691 0.000000 1.000000 0.000000 IC 1.934691 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 261219.49 MHz ( 8.713344 cm-1) @ Nuclear repulsion energy : 1.071428571429 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 1.39323540 3.54125093 11.81234164 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 1.91 seconds Total CPU time used in HERMIT: 2.15 seconds Total wall time used in HERMIT: 0.55 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 -2.486334 -0.581332 -0.168115 -0.068219 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 07:37:56 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 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 -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 0.83 seconds WALL time used in FORMSUP is 0.25 seconds @ 1 -7.94175136349 7.33D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.960108 @ MULPOP Li 0.62; H -0.62; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98194630569 1.51D-01 -4.02D-02 2 0 0 0 Virial theorem: -V/T = 1.987947 @ MULPOP Li 0.36; H -0.36; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98496764191 2.37D-02 -3.02D-03 2 0 0 0 Virial theorem: -V/T = 1.992750 @ MULPOP Li 0.26; H -0.26; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98508420967 3.40D-03 -1.17D-04 2 0 0 0 Virial theorem: -V/T = 1.993155 @ MULPOP Li 0.23; H -0.23; ----------------------------------------------------------------------------- @ 5 -7.98508784942 5.20D-04 -3.64D-06 2 0 0 0 Virial theorem: -V/T = 1.993115 @ MULPOP Li 0.23; H -0.23; ----------------------------------------------------------------------------- @ 6 -7.98508794264 6.16D-05 -9.32D-08 2 0 0 0 Virial theorem: -V/T = 1.993110 @ MULPOP Li 0.23; H -0.23; ----------------------------------------------------------------------------- @ 7 -7.98508794446 1.89D-05 -1.82D-09 2 0 0 0 Virial theorem: -V/T = 1.993110 @ MULPOP Li 0.23; H -0.23; ----------------------------------------------------------------------------- @ 8 -7.98508794470 3.56D-06 -2.31D-10 2 0 0 0 Virial theorem: -V/T = 1.993110 @ MULPOP Li 0.23; H -0.23; ----------------------------------------------------------------------------- @ 9 -7.98508794470 2.70D-07 -7.35D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.985087944703 2.70D-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 -2.43541421 -0.30772636 -0.00300157 0.05253277 0.05739733 0.14429142 0.16829986 0.17794512 0.21682540 0.34374123 0.39281691 0.41986695 0.45810743 0.50832235 0.53924162 0.67512798 0.77712646 0.81648883 0.96804454 0.99546340 1.23742920 1.24182160 2 B1 0.02995879 0.10105157 0.17555200 0.28196345 0.45833476 0.48931451 0.49139817 0.65840563 0.98331118 1.02120008 1.24546863 1.28564479 1.34847230 1.46054080 1.51332733 1.97681311 2.39428324 3.22709987 4.32987368 4.97708512 3 B2 0.02995879 0.10105157 0.17555200 0.28196345 0.45833476 0.48931451 0.49139817 0.65840563 0.98331118 1.02120008 1.24546863 1.28564479 1.34847230 1.46054080 1.51332733 1.97681311 2.39428324 3.22709987 4.32987368 4.97708512 4 A2 0.16829986 0.45810743 0.50832235 0.99546340 1.23742920 1.24289228 1.35808489 1.97537557 2.66513601 6.34997464 8.59871718 E(LUMO) : -0.00300157 au (symmetry 1) - E(HOMO) : -0.30772636 au (symmetry 1) ------------------------------------------ gap : 0.30472478 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.394 0.395 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.985087944703 @ Nuclear repulsion: 1.071428571429 @ Electronic energy: -9.056516516132 @ Final gradient norm: 0.000000269565 Date and time (Linux) : Sat Jan 18 07:37:56 2020 Host name : nazare095.cluster 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 1.0024 -0.0077 -0.0042 -0.0591 -0.0003 0.0448 -0.0000 2 Li :s 0.0103 0.1962 -0.0871 -0.0105 0.0858 0.0883 -0.0000 3 Li :s 0.0161 0.0818 -9.3574 -32.7670 -16.5218 28.3776 -0.0000 4 Li :s -0.0072 0.3917 16.3279 58.8275 27.9238 -48.9884 0.0000 5 Li :s 0.0004 0.0217 -2.3918 -6.2655 -2.4736 3.5327 -0.0000 6 Li :pz -0.0219 0.0740 0.0340 -0.0128 -0.0389 -0.0008 -0.0000 7 Li :pz 0.0178 0.1692 -0.0604 0.2090 -0.8492 -0.0065 0.0000 8 Li :pz 0.0011 0.0633 -0.0214 0.2569 -1.8430 -0.8890 0.0000 9 Li :pz -0.0004 0.0055 0.5113 -0.5788 1.5231 0.5607 -0.0000 10 Li :dxx -0.0003 -0.0042 0.0300 0.0383 0.0625 -0.2037 -0.4038 11 Li :dyy -0.0003 -0.0042 0.0300 0.0383 0.0625 -0.2037 0.4038 12 Li :dzz -0.0050 0.0158 -0.0276 0.1601 -0.1817 0.2419 -0.0000 13 Li :dxx -0.0044 -0.0183 -0.1348 -0.2255 -0.2394 0.9712 1.8118 14 Li :dyy -0.0044 -0.0183 -0.1348 -0.2255 -0.2394 0.9712 -1.8118 15 Li :dzz -0.0042 -0.0113 0.0208 -0.5843 0.2434 -1.2465 0.0000 16 Li :dxx 0.0009 -0.0361 -1.7631 -6.4912 -2.9999 5.2006 -0.9043 17 Li :dyy 0.0009 -0.0361 -1.7631 -6.4912 -2.9999 5.2006 0.9043 18 Li :dzz -0.0000 -0.0231 -1.8721 -6.2546 -3.3544 6.5237 -0.0000 19 Li :fxxz -0.0013 -0.0030 0.0054 -0.0093 0.0232 0.0004 -0.0137 20 Li :fyyz -0.0013 -0.0030 0.0054 -0.0093 0.0232 0.0004 0.0137 21 Li :fzzz -0.0039 0.0055 -0.0074 0.0116 -0.0520 -0.0222 0.0000 22 Li :fxxz -0.0017 -0.0067 0.0203 -0.0357 0.1298 0.0954 0.0423 23 Li :fyyz -0.0017 -0.0067 0.0203 -0.0357 0.1298 0.0954 -0.0423 24 Li :fzzz -0.0023 -0.0035 0.0095 -0.0182 0.0671 0.0728 -0.0000 25 Li :g500 0.0003 0.0003 0.0071 0.0021 0.0165 -0.0609 -0.1380 26 Li :g500 0.0006 0.0005 0.0143 0.0041 0.0329 -0.1218 0.0000 27 Li :g500 0.0004 0.0012 0.0002 0.0352 -0.0151 0.0437 -0.1379 28 Li :g500 0.0003 0.0003 0.0071 0.0021 0.0165 -0.0609 0.1380 29 Li :g500 0.0004 0.0012 0.0002 0.0352 -0.0151 0.0437 0.1379 30 Li :g500 -0.0005 0.0029 -0.0108 0.0390 -0.0535 0.1000 -0.0000 31 H :s 0.0107 0.7866 0.1214 0.0405 -0.1251 0.1629 0.0000 32 H :s -0.0014 -0.0310 -0.0069 0.0088 -0.0221 -0.0673 0.0000 33 H :s 0.0201 -0.1653 0.1113 -0.2298 0.7769 0.4500 -0.0000 34 H :s 0.0014 0.0197 0.1750 -0.2815 0.9414 -0.7311 0.0000 36 H :pz -0.0050 -0.0146 -0.0003 -0.0171 0.0387 -0.0059 0.0000 37 H :pz -0.0087 0.0107 -0.0549 0.0964 -0.3427 -0.0985 0.0000 41 H :dxx -0.0003 0.0024 0.0003 0.0021 -0.0028 -0.0172 -0.0002 42 H :dyy -0.0003 0.0024 0.0003 0.0021 -0.0028 -0.0172 0.0002 43 H :dzz 0.0009 0.0035 0.0021 -0.0031 0.0109 0.0025 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0723 -0.0649 -0.0799 -0.0461 0.0127 2 Li :s 0.3115 -0.0771 -0.0868 -0.2546 0.2484 3 Li :s 61.0514 3.0025 -32.8264 51.1230 -43.7558 4 Li :s -104.2061 1.9196 50.7920 -91.2788 75.1034 5 Li :s 6.8313 -0.4633 -2.3727 4.5500 -3.5563 6 Li :pz -0.0288 -0.0700 -0.0919 0.0069 0.0108 7 Li :pz 0.1597 2.0756 -0.8416 0.4034 -0.2721 8 Li :pz 0.6367 4.8015 -1.5877 -1.3185 -1.0307 9 Li :pz -0.2507 -1.2412 -0.0452 0.1417 0.2496 10 Li :dxx 0.0085 -0.1406 0.0491 -0.0988 -0.5098 11 Li :dyy 0.0085 -0.1406 0.0491 -0.0988 -0.5098 12 Li :dzz -0.1366 0.5846 0.1451 0.9773 0.5422 13 Li :dxx -0.0094 0.5090 -0.4121 0.5046 2.3287 14 Li :dyy -0.0094 0.5090 -0.4121 0.5046 2.3287 15 Li :dzz 1.0434 -1.3315 0.5225 -3.5433 -2.8101 16 Li :dxx 12.2476 -0.3825 -6.2178 11.0684 -9.8334 17 Li :dyy 12.2476 -0.3825 -6.2178 11.0684 -9.8334 18 Li :dzz 11.7288 1.6640 -8.2287 11.1218 -8.8921 19 Li :fxxz -0.0099 -0.0490 -0.0373 -0.0376 -0.0088 20 Li :fyyz -0.0099 -0.0490 -0.0373 -0.0376 -0.0088 21 Li :fzzz 0.0374 0.1004 0.1591 0.1123 -0.0215 22 Li :fxxz -0.1062 -0.3085 -0.3469 -0.1924 0.0862 23 Li :fyyz -0.1062 -0.3085 -0.3469 -0.1924 0.0862 24 Li :fzzz -0.0636 -0.0950 -0.3748 -0.1311 0.1062 25 Li :g500 0.0216 -0.0486 0.0101 -0.0316 -0.1839 26 Li :g500 0.0433 -0.0971 0.0202 -0.0631 -0.3678 27 Li :g500 -0.0295 0.0713 -0.0252 0.2591 0.0137 28 Li :g500 0.0216 -0.0486 0.0101 -0.0316 -0.1839 29 Li :g500 -0.0295 0.0713 -0.0252 0.2591 0.0137 30 Li :g500 -0.0377 0.1699 0.0045 0.3313 0.1969 31 H :s -0.0327 -0.3889 0.2789 -0.1477 -0.1842 32 H :s 0.0318 0.0238 0.2047 0.0760 -0.0167 33 H :s -0.5466 -1.2853 -2.8225 -1.9417 -0.0011 34 H :s -0.0942 -6.2344 8.5229 4.3826 1.2874 35 H :pz -0.0038 0.0988 -0.1860 -0.1386 -0.0484 36 H :pz 0.0084 -0.3758 0.7023 0.5130 0.1655 37 H :pz 0.1831 0.9687 0.2689 0.2632 -0.1908 41 H :dxx 0.0062 -0.0173 0.0787 0.0306 0.0012 42 H :dyy 0.0062 -0.0173 0.0787 0.0306 0.0012 43 H :dzz -0.0045 -0.0494 0.0381 0.0310 0.0237 44 H :fxxz -0.0011 0.0358 -0.0704 -0.0534 -0.0184 45 H :fyyz -0.0011 0.0358 -0.0704 -0.0534 -0.0184 46 H :fzzz -0.0014 0.0364 -0.0708 -0.0540 -0.0182 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0192 -0.0696 0.0252 -0.1015 -0.0237 0.0000 0.0268 2 Li :px 0.1772 0.2901 0.0458 -1.6675 -0.1441 -0.0000 0.1438 3 Li :px -0.4680 -2.1224 0.2752 2.8223 0.1490 -0.0000 0.0154 4 Li :px 1.2245 1.3304 -0.1072 -0.9760 -0.0425 0.0000 -0.0111 5 Li :dxz -0.0882 0.1023 0.8057 -0.0875 1.5731 -0.0000 -1.0036 6 Li :dxz 0.3874 -0.4349 -3.6188 0.5023 -7.2308 0.0000 4.7804 7 Li :dxz -0.1911 0.3176 1.7616 -0.0696 1.5887 -0.0000 -0.9015 8 Li :fxxx -0.0088 -0.0295 -0.0040 0.0750 0.0358 0.0816 0.0627 9 Li :fxyy -0.0088 -0.0295 -0.0040 0.0750 0.0358 -0.2449 0.0627 10 Li :fxzz -0.0108 -0.0279 0.0274 0.0916 -0.1082 0.0000 -0.2102 11 Li :fxxx 0.0223 0.0662 0.0135 -0.1915 -0.1195 -0.2628 -0.1992 12 Li :fxyy 0.0223 0.0662 0.0135 -0.1915 -0.1195 0.7885 -0.1992 13 Li :fxzz 0.0270 0.0580 -0.0868 -0.2364 0.4890 -0.0000 0.7631 14 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 0.0067 -0.3472 15 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 -0.0200 -0.3472 16 Li :g500 -0.0301 0.0335 0.2731 -0.0339 0.5565 -0.0000 -0.3374 17 H :px -0.0032 -0.0043 0.0273 0.0169 -0.0734 -0.0000 -0.1961 18 H :px 0.0144 0.0107 -0.0936 -0.0703 0.2648 0.0000 0.7614 19 H :px -0.0004 -0.0129 0.0683 0.0221 -0.2271 -0.0000 -0.4655 21 H :dxz -0.0021 -0.0013 0.0072 0.0110 -0.0088 0.0000 -0.0325 22 H :fxxx -0.0013 -0.0014 0.0095 0.0068 -0.0280 -0.0001 -0.0749 23 H :fxyy -0.0013 -0.0014 0.0095 0.0068 -0.0280 0.0003 -0.0749 24 H :fxzz -0.0014 -0.0013 0.0103 0.0061 -0.0229 -0.0000 -0.0719 Orbital 8 9 10 1 Li :px 0.3378 0.0096 -0.0555 2 Li :px -0.1887 -0.4942 -0.8861 3 Li :px 2.3572 0.1597 0.0573 4 Li :px -0.6376 -0.0330 -0.0109 5 Li :dxz -0.1249 2.5907 -1.7464 6 Li :dxz 0.2632 -10.4294 5.5651 7 Li :dxz -0.0168 1.2078 -0.8201 8 Li :fxxx 0.1721 0.0036 -0.0092 9 Li :fxyy 0.1721 0.0036 -0.0092 10 Li :fxzz 0.1913 -0.0896 0.0429 11 Li :fxxx -0.4770 0.0522 0.1335 12 Li :fxyy -0.4770 0.0522 0.1335 13 Li :fxzz -0.5206 -0.3868 -0.4914 14 Li :g500 -0.0342 0.8766 -0.6327 15 Li :g500 -0.0342 0.8766 -0.6327 16 Li :g500 -0.0338 0.8966 -0.6205 17 H :px 0.0470 0.7198 0.8258 18 H :px -0.1742 -2.6459 -3.0618 19 H :px 0.0939 1.9987 2.4441 21 H :dxz 0.0152 -0.0097 -0.0279 22 H :fxxx 0.0175 0.2645 0.3067 23 H :fxyy 0.0175 0.2645 0.3067 24 H :fxzz 0.0170 0.2701 0.3047 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0192 -0.0696 0.0252 -0.1015 -0.0237 0.0000 0.0268 2 Li :py 0.1772 0.2901 0.0458 -1.6675 -0.1441 0.0000 0.1438 3 Li :py -0.4680 -2.1224 0.2752 2.8223 0.1490 -0.0000 0.0154 4 Li :py 1.2245 1.3304 -0.1072 -0.9760 -0.0425 0.0000 -0.0111 5 Li :dyz -0.0882 0.1023 0.8057 -0.0875 1.5731 -0.0000 -1.0036 6 Li :dyz 0.3874 -0.4349 -3.6188 0.5023 -7.2308 0.0000 4.7804 7 Li :dyz -0.1911 0.3176 1.7616 -0.0696 1.5887 -0.0000 -0.9015 8 Li :fxxy -0.0088 -0.0295 -0.0040 0.0750 0.0358 -0.2449 0.0627 9 Li :fyyy -0.0088 -0.0295 -0.0040 0.0750 0.0358 0.0816 0.0627 10 Li :fyzz -0.0108 -0.0279 0.0274 0.0916 -0.1082 0.0000 -0.2102 11 Li :fxxy 0.0223 0.0662 0.0135 -0.1915 -0.1195 0.7885 -0.1992 12 Li :fyyy 0.0223 0.0662 0.0135 -0.1915 -0.1195 -0.2628 -0.1992 13 Li :fyzz 0.0270 0.0580 -0.0868 -0.2364 0.4890 -0.0000 0.7631 14 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 -0.0200 -0.3472 15 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 0.0067 -0.3472 16 Li :g500 -0.0301 0.0335 0.2731 -0.0339 0.5565 -0.0000 -0.3374 17 H :py -0.0032 -0.0043 0.0273 0.0169 -0.0734 -0.0000 -0.1961 18 H :py 0.0144 0.0107 -0.0936 -0.0703 0.2648 0.0000 0.7614 19 H :py -0.0004 -0.0129 0.0683 0.0221 -0.2271 -0.0000 -0.4655 21 H :dyz -0.0021 -0.0013 0.0072 0.0110 -0.0088 0.0000 -0.0325 22 H :fxxy -0.0013 -0.0014 0.0095 0.0068 -0.0280 0.0003 -0.0749 23 H :fyyy -0.0013 -0.0014 0.0095 0.0068 -0.0280 -0.0001 -0.0749 24 H :fyzz -0.0014 -0.0013 0.0103 0.0061 -0.0229 -0.0000 -0.0719 Orbital 8 9 10 1 Li :py 0.3378 0.0096 -0.0555 2 Li :py -0.1887 -0.4942 -0.8861 3 Li :py 2.3572 0.1597 0.0573 4 Li :py -0.6376 -0.0330 -0.0109 5 Li :dyz -0.1249 2.5907 -1.7464 6 Li :dyz 0.2632 -10.4294 5.5651 7 Li :dyz -0.0168 1.2078 -0.8201 8 Li :fxxy 0.1721 0.0036 -0.0092 9 Li :fyyy 0.1721 0.0036 -0.0092 10 Li :fyzz 0.1913 -0.0896 0.0429 11 Li :fxxy -0.4770 0.0522 0.1335 12 Li :fyyy -0.4770 0.0522 0.1335 13 Li :fyzz -0.5206 -0.3868 -0.4914 14 Li :g500 -0.0342 0.8766 -0.6327 15 Li :g500 -0.0342 0.8766 -0.6327 16 Li :g500 -0.0338 0.8966 -0.6205 17 H :py 0.0470 0.7198 0.8258 18 H :py -0.1742 -2.6459 -3.0618 19 H :py 0.0939 1.9987 2.4441 21 H :dyz 0.0152 -0.0097 -0.0279 22 H :fxxy 0.0175 0.2645 0.3067 23 H :fyyy 0.0175 0.2645 0.3067 24 H :fyzz 0.0170 0.2701 0.3047 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8077 -1.6844 -0.8145 3.0912 -0.0834 0.0000 0.2402 2 Li :dxy 3.6237 7.7924 3.8331 -11.5075 0.3376 -0.0000 -0.8703 3 Li :dxy -1.8085 -1.6580 -0.7468 1.4427 -0.0398 0.0000 0.0917 4 Li :fxyz -0.0274 0.1585 -0.3690 -0.1448 -0.3649 0.0000 1.5483 5 Li :fxyz 0.0847 -0.5908 1.1409 0.0829 0.2933 -0.0000 -0.9855 6 Li :g500 -0.2759 -0.5879 -0.2824 1.0738 -0.1401 0.2887 0.0588 7 Li :g500 -0.2759 -0.5879 -0.2824 1.0738 -0.1401 -0.2887 0.0588 8 Li :g500 -0.2758 -0.5774 -0.3144 1.0817 0.6266 0.0000 0.2450 9 H :dxy 0.0000 -0.0006 0.0012 0.0009 0.0131 0.0000 0.0021 10 H :dxy -0.0003 0.0029 0.0033 -0.0039 -0.0840 -0.0000 -0.0085 11 H :fxyz -0.0004 0.0021 -0.0054 -0.0003 0.0172 -0.0000 0.0156 Orbital 8 9 10 1 Li :dxy -0.8223 -0.1499 0.1223 2 Li :dxy 9.9208 0.3404 -0.1281 3 Li :dxy -0.9581 -0.0197 0.0164 4 Li :fxyz -0.0008 -0.4613 0.2332 5 Li :fxyz -0.0071 0.0436 -0.1330 6 Li :g500 -1.0954 -0.0002 -0.0016 7 Li :g500 -1.0954 -0.0002 -0.0016 8 Li :g500 -1.1022 -0.3732 0.0777 9 H :dxy -0.0023 -0.1565 -0.0619 10 H :dxy 0.0203 1.3175 -0.0891 11 H :fxyz -0.0020 0.0090 1.0148 Total CPU time used in SIRIUS : 1.48 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Sat Jan 18 07:37:56 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -8.0434438794810639 Iter. 1: Coupled cluster CC2 energy : -8.0434403613459331 Iter. 2: Coupled cluster CC2 energy : -8.0435549884261572 Iter. 3: Coupled cluster CC2 energy : -8.0435593409002255 Iter. 4: Coupled cluster CC2 energy : -8.0435559803712149 Iter. 5: Coupled cluster CC2 energy : -8.0435567048119374 Iter. 6: Coupled cluster CC2 energy : -8.0435568111751135 Iter. 7: Coupled cluster CC2 energy : -8.0435567616534396 Iter. 8: Coupled cluster CC2 energy : -8.0435567656214157 CC2 energy converged to within 0.10D-07 is -8.043556765621 Final 2-norm of the CC vector function: 5.35373717D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9850879447 Total MP2 energy: -8.0434438795 Total CC2 energy: -8.0435567656 +--------------------------------------------+ ! 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: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475023871 4.0137441269 2 0.2330085711 6.3404857526 3 0.2494309624 6.7873617515 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.896054378533035 @@ 1 2 -7.810548194514437 @@ 1 3 -7.794125803231085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9070 % Double Excitation Contribution : 4.0930 % ||T1||/||T2|| : 4.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.849680 | | 1 1 | 2 2 | 46 | | -0.241017 | | 1 1 | 3 2 | 47 | | -0.376919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.075945 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.105130 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058379 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.064448 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.045081 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.041944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6476 % Double Excitation Contribution : 4.3524 % ||T1||/||T2|| : 4.6878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.213429 | | 1 1 | 2 2 | 46 | | 0.902458 | | 1 1 | 6 2 | 50 | | 0.210092 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.082467 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.088542 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.063722 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.084971 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.060062 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.042113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2188 % Double Excitation Contribution : 3.7812 % ||T1||/||T2|| : 5.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.433763 | | 1 1 | 3 2 | 47 | | 0.846839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049487 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.039499 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.078358 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.064152 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.078817 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.051030 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.040126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196182 Printed all double excitations greater than 0.038891 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1294632904 3.5228753354 2 0.2174064324 5.9159299615 3 0.2432296598 6.6186157249 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.914093475249266 @@ 1 2 -7.826150333230395 @@ 1 3 -7.800327105789546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4737 % Double Excitation Contribution (+/-): 0.0067 % / 0.5196 % ||T1||/||T2|| : 13.7481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.808668 | | 1 1 | 3 2 | 47 | | -0.468011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.017402 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025449 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.026223 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.021679 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019623 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.015345 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.019801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2761 % Double Excitation Contribution (+/-): 0.0026 % / 0.7214 % ||T1||/||T2|| : 11.7106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.803998 | | 1 1 | 3 2 | 47 | | -0.360533 | | 1 1 | 4 2 | 48 | | 0.227748 | | 1 1 | 7 2 | 51 | | -0.285139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.032328 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.020081 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027117 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.025993 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031561 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.026233 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.017537 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.018691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8790 % Double Excitation Contribution (+/-): 0.0039 % / 1.1171 % ||T1||/||T2|| : 9.3917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.557473 | | 1 1 | 2 2 | 46 | | 0.396413 | | 1 1 | 3 2 | 47 | | 0.625414 | | 1 1 | 6 2 | 50 | | 0.275705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.059726 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.029719 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.032063 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026498 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.022039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021176 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1835703907 4.9952044302 2 0.2614217880 7.1136487143 3 0.3082678363 8.3883945342 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.859986374947399 @@ 2 2 -7.782134977613492 @@ 2 3 -7.735288929280418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3860 % Double Excitation Contribution : 4.6140 % ||T1||/||T2|| : 4.5468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.770650 | | 2 1 | 2 2 | 26 | | -0.546286 | | 2 1 | 3 2 | 27 | | 0.196913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.073653 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.072869 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063703 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063253 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.047655 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052927 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.050044 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5222 % Double Excitation Contribution : 4.4778 % ||T1||/||T2|| : 4.6187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.587841 | | 2 1 | 2 2 | 26 | | 0.734501 | | 2 1 | 4 2 | 28 | | 0.248056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.057987 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.057387 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.047365 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.059628 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.042887 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063498 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068638 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.055254 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058534 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.044091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195471 Printed all double excitations greater than 0.042322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9370 % Double Excitation Contribution : 4.0630 % ||T1||/||T2|| : 4.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.948899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.064868 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.073799 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.065668 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088386 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.060277 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.044282 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.049152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040314 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1663682623 4.5271107046 2 0.2552871371 6.9467163728 3 0.2951245860 8.0307485002 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.877188503364828 @@ 2 2 -7.788269628474789 @@ 2 3 -7.748432179593141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4181 % Double Excitation Contribution (+/-): 0.0051 % / 0.5768 % ||T1||/||T2|| : 13.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.688320 | | 2 1 | 2 2 | 26 | | -0.593033 | | 2 1 | 3 2 | 27 | | 0.325441 | | 2 1 | 4 2 | 28 | | -0.206581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.023193 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025188 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020774 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025068 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018844 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.015789 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.016416 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9559 % Double Excitation Contribution (+/-): 0.0037 % / 1.0404 % ||T1||/||T2|| : 9.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.709569 | | 2 1 | 2 2 | 26 | | 0.597861 | | 2 1 | 3 2 | 27 | | -0.227053 | | 2 1 | 4 2 | 28 | | 0.246559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034313 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037497 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029814 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035950 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.026872 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024232 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.023061 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.022194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1707 % Double Excitation Contribution (+/-): 0.0036 % / 0.8257 % ||T1||/||T2|| : 10.9352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.408053 | | 2 1 | 3 2 | 27 | | 0.878483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.019897 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018549 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021354 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.033190 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033146 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026120 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.027983 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.025173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018213 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1835703907 4.9952044302 2 0.2614217880 7.1136487143 3 0.3082678363 8.3883945342 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.859986374947395 @@ 3 2 -7.782134977613490 @@ 3 3 -7.735288929280414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3860 % Double Excitation Contribution : 4.6140 % ||T1||/||T2|| : 4.5468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.770650 | | 3 1 | 2 2 | 26 | | -0.546286 | | 3 1 | 3 2 | 27 | | 0.196913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.073653 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.072869 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063703 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063253 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.047655 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052927 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.050044 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5222 % Double Excitation Contribution : 4.4778 % ||T1||/||T2|| : 4.6187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.587841 | | 3 1 | 2 2 | 26 | | 0.734501 | | 3 1 | 4 2 | 28 | | 0.248056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.057987 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.057387 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.047365 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.059628 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.042887 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063498 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068638 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.055254 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058534 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.044091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195471 Printed all double excitations greater than 0.042322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9370 % Double Excitation Contribution : 4.0630 % ||T1||/||T2|| : 4.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.948899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.064868 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.073799 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.065668 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088386 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.060277 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.044282 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.049152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040314 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1663682623 4.5271107046 2 0.2552871371 6.9467163728 3 0.2951245860 8.0307485002 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.877188503364827 @@ 3 2 -7.788269628474789 @@ 3 3 -7.748432179593136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4181 % Double Excitation Contribution (+/-): 0.0051 % / 0.5768 % ||T1||/||T2|| : 13.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.688320 | | 3 1 | 2 2 | 26 | | -0.593033 | | 3 1 | 3 2 | 27 | | 0.325441 | | 3 1 | 4 2 | 28 | | -0.206581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.023193 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025188 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020774 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025068 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018844 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.015789 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.016416 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9559 % Double Excitation Contribution (+/-): 0.0037 % / 1.0404 % ||T1||/||T2|| : 9.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.709569 | | 3 1 | 2 2 | 26 | | 0.597861 | | 3 1 | 3 2 | 27 | | -0.227053 | | 3 1 | 4 2 | 28 | | 0.246559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034313 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037497 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029814 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035950 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.026872 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024232 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.023061 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.022194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1707 % Double Excitation Contribution (+/-): 0.0036 % / 0.8257 % ||T1||/||T2|| : 10.9352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.408053 | | 3 1 | 3 2 | 27 | | 0.878483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.019897 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018549 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021354 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.033190 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033146 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026120 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.027983 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.025173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018213 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3060241729 8.3273413463 2 0.5673496566 15.4383694860 3 0.5887643429 16.0210927440 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.737532592721955 @@ 4 2 -7.476207109064490 @@ 4 3 -7.454792422713745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5349 % Double Excitation Contribution : 4.4651 % ||T1||/||T2|| : 4.6256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.967669 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.084421 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.085921 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.078102 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077814 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.059949 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043699 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.045823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9378 % Double Excitation Contribution : 5.0622 % ||T1||/||T2|| : 4.3306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.801633 | | 4 1 | 3 2 | 14 | | 0.532093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.047313 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.066346 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.068169 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058797 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057672 | | 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.045460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194872 Printed all double excitations greater than 0.044999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4786 % Double Excitation Contribution : 4.5214 % ||T1||/||T2|| : 4.5953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.546411 | | 4 1 | 3 2 | 14 | | 0.806141 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.047529 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.051749 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.051233 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | 0.050856 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | -0.054562 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.051621 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059320 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.043266 | | 4 1 1 1 | 4 11 2 2 | 15 55 | 3507 | -0.043220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042527 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 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 0.3069483122 8.3524884551 2 0.5677385400 15.4489515421 3 0.5873845939 15.9835478624 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.736608453451645 @@ 4 2 -7.475818225646019 @@ 4 3 -7.456172171765006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1083 % Double Excitation Contribution (+/-): 0.0032 % / 0.8885 % ||T1||/||T2|| : 10.5424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.984633 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.037665 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.039730 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.033242 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038460 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.028762 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022648 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.020518 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.023771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1880 % Double Excitation Contribution (+/-): 0.0039 % / 0.8080 % ||T1||/||T2|| : 11.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.741891 | | 4 1 | 3 2 | 14 | | 0.644812 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.027728 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.028419 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025068 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025451 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018956 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.018865 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1765 % Double Excitation Contribution (+/-): 0.0039 % / 0.8196 % ||T1||/||T2|| : 10.9742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.652711 | | 4 1 | 3 2 | 14 | | 0.748017 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.026707 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.027436 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023527 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024637 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.018239 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.023936 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.025006 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.020545 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.022980 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.018721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018149 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0435567656214157 Iter. 1: Coupled cluster CCSD energy : -8.0519887149648639 Iter. 2: Coupled cluster CCSD energy : -8.0552321717371722 Iter. 3: Coupled cluster CCSD energy : -8.0552396485023809 Iter. 4: Coupled cluster CCSD energy : -8.0552057981945548 Iter. 5: Coupled cluster CCSD energy : -8.0552350430956885 Iter. 6: Coupled cluster CCSD energy : -8.0552444804940819 Iter. 7: Coupled cluster CCSD energy : -8.0552427879766917 Iter. 8: Coupled cluster CCSD energy : -8.0552432367063176 Iter. 9: Coupled cluster CCSD energy : -8.0552432692992362 Iter. 10: Coupled cluster CCSD energy : -8.0552432587789351 Iter. 11: Coupled cluster CCSD energy : -8.0552432619974397 CCSD energy converged to within 0.10D-07 is -8.055243261997 Final 2-norm of the CC vector function: 1.17626461D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9850879447 Total RSTAR energy: -8.0435567656 Total CCSD energy: -8.0552432620 +--------------------------------------------+ ! 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: 6609 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 0.1387758160 3.7762820494 2 0.2262867080 6.1575745527 3 0.2437368509 6.6324170952 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.916467445955757 @@ 1 2 -7.828956554009682 @@ 1 3 -7.811506411127181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1158 % Double Excitation Contribution : 8.8842 % ||T1||/||T2|| : 3.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.821948 | | 1 1 | 2 2 | 46 | | -0.233496 | | 1 1 | 3 2 | 47 | | -0.377904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.087410 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.135716 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.087453 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101108 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067212 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.075687 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.059934 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190909 Printed all double excitations greater than 0.059613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4216 % Double Excitation Contribution : 8.5784 % ||T1||/||T2|| : 3.2645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.877987 | | 1 1 | 3 2 | 47 | | -0.202061 | | 1 1 | 6 2 | 50 | | 0.206481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.096829 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.109488 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.086694 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117081 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087532 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066218 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.068801 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.191229 Printed all double excitations greater than 0.058578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6099 % Double Excitation Contribution : 7.3901 % ||T1||/||T2|| : 3.5400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.453343 | | 1 1 | 3 2 | 47 | | 0.810543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.094088 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.084417 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.113627 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.072616 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070689 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.061203 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.069370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192468 Printed all double excitations greater than 0.054370 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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 0.1256726125 3.4197257423 2 0.2132286256 5.8022460562 3 0.2385003498 6.4899246530 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.929570649538630 @@ 1 2 -7.842014636379762 @@ 1 3 -7.816742912181698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7297 % Double Excitation Contribution (+/-): 0.0093 % / 1.2610 % ||T1||/||T2|| : 8.8160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.812511 | | 1 1 | 3 2 | 47 | | -0.458664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.022973 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034640 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040581 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033126 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030900 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027218 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.035956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3717 % Double Excitation Contribution (+/-): 0.0028 % / 1.6255 % ||T1||/||T2|| : 7.7726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.813653 | | 1 1 | 3 2 | 47 | | -0.357275 | | 1 1 | 4 2 | 48 | | 0.223203 | | 1 1 | 7 2 | 51 | | -0.275350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.042510 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041125 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036233 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047871 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038410 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029588 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031343 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9364 % Double Excitation Contribution (+/-): 0.0046 % / 2.0589 % ||T1||/||T2|| : 6.8891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.552015 | | 1 1 | 2 2 | 46 | | 0.354523 | | 1 1 | 3 2 | 47 | | 0.647958 | | 1 1 | 6 2 | 50 | | 0.271716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.067480 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035481 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.043874 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029047 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029027 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.031863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028730 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1751653040 4.7664903886 2 0.2552422636 6.9454953014 3 0.3002303548 8.1696835370 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.880077957953840 @@ 2 2 -7.800000998397599 @@ 2 3 -7.755012907157599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8031 % Double Excitation Contribution : 9.1969 % ||T1||/||T2|| : 3.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.739365 | | 2 1 | 2 2 | 26 | | -0.543695 | | 2 1 | 3 2 | 27 | | 0.203634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083037 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.090191 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078686 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092384 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067301 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.063867 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068720 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065770 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068953 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062942 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.063954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.190581 Printed all double excitations greater than 0.060653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6037 % Double Excitation Contribution : 8.3963 % ||T1||/||T2|| : 3.3030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.594905 | | 2 1 | 2 2 | 26 | | 0.701482 | | 2 1 | 4 2 | 28 | | 0.247249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061354 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069074 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080254 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062169 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076099 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.084198 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.072922 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083522 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060779 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063850 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4645 % Double Excitation Contribution : 8.5355 % ||T1||/||T2|| : 3.2735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.921845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.091034 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.106765 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.092928 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127654 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.090865 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068314 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076342 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.084900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191274 Printed all double excitations greater than 0.058431 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1604097469 4.3649712545 2 0.2500683427 6.8047057526 3 0.2884880312 7.8501586580 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.894833515075708 @@ 2 2 -7.805174919272449 @@ 2 3 -7.766755230758626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3416 % Double Excitation Contribution (+/-): 0.0072 % / 1.6512 % ||T1||/||T2|| : 7.7007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.687234 | | 2 1 | 2 2 | 26 | | -0.593389 | | 2 1 | 3 2 | 27 | | 0.314568 | | 2 1 | 4 2 | 28 | | -0.205520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033445 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037269 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031674 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039556 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029275 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026810 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029525 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026770 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.029594 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9490 % Double Excitation Contribution (+/-): 0.0047 % / 2.0463 % ||T1||/||T2|| : 6.9106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.701767 | | 2 1 | 2 2 | 26 | | 0.603822 | | 2 1 | 3 2 | 27 | | -0.207757 | | 2 1 | 4 2 | 28 | | 0.253616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037636 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043027 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035889 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047760 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036720 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029593 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032203 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030810 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.032770 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0453 % Double Excitation Contribution (+/-): 0.0042 % / 1.9505 % ||T1||/||T2|| : 7.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.376304 | | 2 1 | 3 2 | 27 | | 0.885762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028203 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046558 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049156 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039159 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047688 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038875 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032532 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030355 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027962 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1751653040 4.7664903886 2 0.2552422636 6.9454953014 3 0.3002303548 8.1696835370 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.880077957953842 @@ 3 2 -7.800000998397600 @@ 3 3 -7.755012907157595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8031 % Double Excitation Contribution : 9.1969 % ||T1||/||T2|| : 3.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.739365 | | 3 1 | 2 2 | 26 | | -0.543695 | | 3 1 | 3 2 | 27 | | 0.203634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083037 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.090191 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078686 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092384 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067301 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.063867 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068720 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065770 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068953 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062942 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.063954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.190581 Printed all double excitations greater than 0.060653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6037 % Double Excitation Contribution : 8.3963 % ||T1||/||T2|| : 3.3030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.594905 | | 3 1 | 2 2 | 26 | | 0.701482 | | 3 1 | 4 2 | 28 | | 0.247249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061354 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069074 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080254 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062169 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076099 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.084198 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.072922 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083522 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060779 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063850 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4645 % Double Excitation Contribution : 8.5355 % ||T1||/||T2|| : 3.2735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.921845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.091034 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.106765 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.092928 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127654 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.090865 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068314 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076342 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.084900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191274 Printed all double excitations greater than 0.058431 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1604097469 4.3649712545 2 0.2500683427 6.8047057526 3 0.2884880312 7.8501586580 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.894833515075709 @@ 3 2 -7.805174919272453 @@ 3 3 -7.766755230758624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3416 % Double Excitation Contribution (+/-): 0.0072 % / 1.6512 % ||T1||/||T2|| : 7.7007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.687234 | | 3 1 | 2 2 | 26 | | -0.593389 | | 3 1 | 3 2 | 27 | | 0.314568 | | 3 1 | 4 2 | 28 | | -0.205520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033445 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037269 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031674 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039556 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029275 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026810 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029525 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026770 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.029594 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9490 % Double Excitation Contribution (+/-): 0.0047 % / 2.0463 % ||T1||/||T2|| : 6.9106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.701767 | | 3 1 | 2 2 | 26 | | 0.603822 | | 3 1 | 3 2 | 27 | | -0.207757 | | 3 1 | 4 2 | 28 | | 0.253616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037636 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043027 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035889 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047760 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036720 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029593 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032203 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030810 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.032770 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0453 % Double Excitation Contribution (+/-): 0.0042 % / 1.9505 % ||T1||/||T2|| : 7.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.376304 | | 3 1 | 3 2 | 27 | | 0.885762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028203 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046558 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049156 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039159 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047688 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038875 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032532 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030355 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027962 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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 0.2990893775 8.1386359640 2 0.5482108625 14.9175764085 3 0.5737693814 15.6130590856 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.756153884506642 @@ 4 2 -7.507032399464364 @@ 4 3 -7.481473880580644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4162 % Double Excitation Contribution : 8.5838 % ||T1||/||T2|| : 3.2634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.100765 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.111214 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096286 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117378 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086832 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.077618 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073217 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5115 % Double Excitation Contribution : 35.4885 % ||T1||/||T2|| : 1.3483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.479869 | | 4 1 | 3 2 | 14 | | 0.625684 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.127189 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.154962 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.131568 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.154962 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.180077 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.163879 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.131568 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.163879 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.125139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9069 Printed all single excitations greater than 0.160638 Printed all double excitations greater than 0.119144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0513 % Double Excitation Contribution : 20.9487 % ||T1||/||T2|| : 1.9426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.818522 | | 4 1 | 3 2 | 14 | | 0.341350 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.106203 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.109680 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.106675 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.109680 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092519 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.103340 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.106676 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.103340 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.102636 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.096597 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.103660 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.091832 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.100851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.177822 Printed all double excitations greater than 0.091539 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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 0.2988960074 8.1333740972 2 0.5592331944 15.2175093149 3 0.5788775966 15.7520606916 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.756347254561825 @@ 4 2 -7.496010067631130 @@ 4 3 -7.476365665398623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8617 % Double Excitation Contribution (+/-): 0.0038 % / 2.1345 % ||T1||/||T2|| : 6.7651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.978086 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051277 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.056786 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048530 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060184 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044484 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040186 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037485 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8913 % Double Excitation Contribution (+/-): 0.0050 % / 2.1037 % ||T1||/||T2|| : 6.8134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.756758 | | 4 1 | 3 2 | 14 | | 0.616225 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.039819 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043297 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038106 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043452 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031022 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.032735 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034661 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.030993 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033295 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8757 % Double Excitation Contribution (+/-): 0.0046 % / 2.1197 % ||T1||/||T2|| : 6.7877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.622358 | | 4 1 | 3 2 | 14 | | 0.764772 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033300 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036560 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032143 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037556 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.038028 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.041869 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034889 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043711 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.032477 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.031678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029150 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0552432619974397 Iter. 1: Coupled cluster CC3 energy : -8.0553516919790713 Iter. 2: Coupled cluster CC3 energy : -8.0553701499067358 Iter. 3: Coupled cluster CC3 energy : -8.0553776833778237 Iter. 4: Coupled cluster CC3 energy : -8.0553793875938222 Iter. 5: Coupled cluster CC3 energy : -8.0553793611876738 Iter. 6: Coupled cluster CC3 energy : -8.0553792514352711 Iter. 7: Coupled cluster CC3 energy : -8.0553792644280016 Iter. 8: Coupled cluster CC3 energy : -8.0553792777750779 Iter. 9: Coupled cluster CC3 energy : -8.0553792799903938 CC3 energy converged to within 0.10D-07 is -8.055379279990 Final 2-norm of the CC vector function: 1.84580903D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9850879447 Total RSTAR energy: -8.0552432620 Total CC3 energy: -8.0553792800 +--------------------------------------------+ ! 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: 6609 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= 0.243737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1384911430 3.7685357026 2 0.2262552353 6.1567181385 3 0.2436644977 6.6304482654 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.916888136963252 @@ 1 2 -7.829124044644137 @@ 1 3 -7.811714782286283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9186 % Double Excitation Contribution : 9.0814 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.820506 | | 1 1 | 2 2 | 46 | | -0.233476 | | 1 1 | 3 2 | 47 | | -0.378155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190703 Printed all double excitations greater than 0.060271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3278 % Double Excitation Contribution : 8.6722 % ||T1||/||T2|| : 3.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.877443 | | 1 1 | 3 2 | 47 | | -0.201642 | | 1 1 | 6 2 | 50 | | 0.206599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.097833 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.110410 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.087158 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117693 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087691 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066769 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.069067 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191131 Printed all double excitations greater than 0.058897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5067 % Double Excitation Contribution : 7.4933 % ||T1||/||T2|| : 3.5136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.454355 | | 1 1 | 3 2 | 47 | | 0.809423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.095079 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.085001 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.114540 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.072664 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.071458 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.061550 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.069508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192361 Printed all double excitations greater than 0.054748 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= 0.243664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138491 3.768536 2 0.226255 6.156718 3 0.243664 6.630448 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 -7.811714780979909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9186 % Double Excitation Contribution : 9.0814 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.820506 | | 1 1 | 2 2 | 46 | | -0.233476 | | 1 1 | 3 2 | 47 | | -0.378155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190703 Printed all double excitations greater than 0.060271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3278 % Double Excitation Contribution : 8.6722 % ||T1||/||T2|| : 3.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.877443 | | 1 1 | 3 2 | 47 | | -0.201642 | | 1 1 | 6 2 | 50 | | 0.206599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.097833 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.110410 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.087158 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117693 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087691 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066769 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.069067 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191131 Printed all double excitations greater than 0.058897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5067 % Double Excitation Contribution : 7.4933 % ||T1||/||T2|| : 3.5136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.454355 | | 1 1 | 3 2 | 47 | | 0.809423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.095079 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.085001 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.114540 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.072664 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.071458 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.061550 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.069508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192361 Printed all double excitations greater than 0.054748 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= 0.226255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138492 3.768564 2 0.226256 6.156728 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 -7.829123687042004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9186 % Double Excitation Contribution : 9.0814 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.820506 | | 1 1 | 2 2 | 46 | | -0.233475 | | 1 1 | 3 2 | 47 | | -0.378155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190703 Printed all double excitations greater than 0.060271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3278 % Double Excitation Contribution : 8.6722 % ||T1||/||T2|| : 3.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.877444 | | 1 1 | 3 2 | 47 | | -0.201641 | | 1 1 | 6 2 | 50 | | 0.206599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.097833 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.110410 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.087158 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117693 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087691 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066769 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.069067 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191131 Printed all double excitations greater than 0.058897 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138497 3.768703 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.916881978624458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9186 % Double Excitation Contribution : 9.0814 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.820506 | | 1 1 | 2 2 | 46 | | -0.233475 | | 1 1 | 3 2 | 47 | | -0.378155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190703 Printed all double excitations greater than 0.060271 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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= 0.238500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1256524184 3.4191762339 2 0.2132422954 5.8026180300 3 0.2384771092 6.4892922434 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.929726861591995 @@ 1 2 -7.842136984588519 @@ 1 3 -7.816902170802615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7066 % Double Excitation Contribution (+/-): 0.0097 % / 1.2837 % ||T1||/||T2|| : 8.7358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.812362 | | 1 1 | 3 2 | 47 | | -0.458591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3479 % Double Excitation Contribution (+/-): 0.0030 % / 1.6491 % ||T1||/||T2|| : 7.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.813785 | | 1 1 | 3 2 | 47 | | -0.356949 | | 1 1 | 4 2 | 48 | | 0.223318 | | 1 1 | 7 2 | 51 | | -0.275178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.043021 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041692 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036489 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048255 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038508 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029887 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031505 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9067 % Double Excitation Contribution (+/-): 0.0049 % / 2.0884 % ||T1||/||T2|| : 6.8389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.552220 | | 1 1 | 2 2 | 46 | | 0.353604 | | 1 1 | 3 2 | 47 | | 0.648151 | | 1 1 | 6 2 | 50 | | 0.271612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.068226 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035646 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044200 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029040 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029210 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.032059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028937 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= 0.238477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125652 3.419176 2 0.213242 5.802618 3 0.238477 6.489292 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 -7.816902171341667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7066 % Double Excitation Contribution (+/-): 0.0097 % / 1.2837 % ||T1||/||T2|| : 8.7358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.812362 | | 1 1 | 3 2 | 47 | | -0.458591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3479 % Double Excitation Contribution (+/-): 0.0030 % / 1.6491 % ||T1||/||T2|| : 7.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.813785 | | 1 1 | 3 2 | 47 | | -0.356949 | | 1 1 | 4 2 | 48 | | 0.223318 | | 1 1 | 7 2 | 51 | | -0.275178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.043021 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041692 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036489 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048255 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038508 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029887 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031505 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9067 % Double Excitation Contribution (+/-): 0.0049 % / 2.0884 % ||T1||/||T2|| : 6.8389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.552220 | | 1 1 | 2 2 | 46 | | 0.353604 | | 1 1 | 3 2 | 47 | | 0.648151 | | 1 1 | 6 2 | 50 | | 0.271612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.068226 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035646 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044200 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029040 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029210 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.032059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028937 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= 0.213242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125652 3.419161 2 0.213242 5.802606 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 -7.842137439349923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7066 % Double Excitation Contribution (+/-): 0.0097 % / 1.2837 % ||T1||/||T2|| : 8.7358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.812362 | | 1 1 | 3 2 | 47 | | -0.458591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3479 % Double Excitation Contribution (+/-): 0.0030 % / 1.6491 % ||T1||/||T2|| : 7.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.813785 | | 1 1 | 3 2 | 47 | | -0.356949 | | 1 1 | 4 2 | 48 | | 0.223318 | | 1 1 | 7 2 | 51 | | -0.275178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.043021 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041692 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036489 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048255 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038508 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029887 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031505 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025707 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125650 3.419108 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.929729361682995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7066 % Double Excitation Contribution (+/-): 0.0097 % / 1.2837 % ||T1||/||T2|| : 8.7358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.812362 | | 1 1 | 3 2 | 47 | | -0.458591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.300230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1750209703 4.7625628688 2 0.2551662322 6.9434263806 3 0.3002017409 8.1689049125 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.880358309648722 @@ 2 2 -7.800213047835039 @@ 2 3 -7.755177539077716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6596 % Double Excitation Contribution : 9.3404 % ||T1||/||T2|| : 3.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.738114 | | 2 1 | 2 2 | 26 | | -0.543928 | | 2 1 | 3 2 | 27 | | 0.203543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190431 Printed all double excitations greater than 0.061124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4843 % Double Excitation Contribution : 8.5157 % ||T1||/||T2|| : 3.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.595545 | | 2 1 | 2 2 | 26 | | 0.700066 | | 2 1 | 4 2 | 28 | | 0.247426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.191295 Printed all double excitations greater than 0.058363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3663 % Double Excitation Contribution : 8.6337 % ||T1||/||T2|| : 3.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.921374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191171 Printed all double excitations greater than 0.058766 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= 0.300202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175021 4.762563 2 0.255166 6.943426 3 0.300202 8.168905 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 -7.755177538458696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6596 % Double Excitation Contribution : 9.3404 % ||T1||/||T2|| : 3.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.738114 | | 2 1 | 2 2 | 26 | | -0.543928 | | 2 1 | 3 2 | 27 | | 0.203543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190431 Printed all double excitations greater than 0.061124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4843 % Double Excitation Contribution : 8.5157 % ||T1||/||T2|| : 3.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.595545 | | 2 1 | 2 2 | 26 | | 0.700066 | | 2 1 | 4 2 | 28 | | 0.247426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.191295 Printed all double excitations greater than 0.058363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3663 % Double Excitation Contribution : 8.6337 % ||T1||/||T2|| : 3.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.921374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191171 Printed all double excitations greater than 0.058766 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= 0.255166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175023 4.762617 2 0.255168 6.943464 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.800211661058562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6596 % Double Excitation Contribution : 9.3404 % ||T1||/||T2|| : 3.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.738121 | | 2 1 | 2 2 | 26 | | -0.543920 | | 2 1 | 3 2 | 27 | | 0.203542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190431 Printed all double excitations greater than 0.061124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4843 % Double Excitation Contribution : 8.5157 % ||T1||/||T2|| : 3.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.595538 | | 2 1 | 2 2 | 26 | | 0.700072 | | 2 1 | 4 2 | 28 | | 0.247428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080763 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062369 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077045 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085075 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083982 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060768 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.191295 Printed all double excitations greater than 0.058363 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175026 4.762712 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.880352843924651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6596 % Double Excitation Contribution : 9.3404 % ||T1||/||T2|| : 3.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.738121 | | 2 1 | 2 2 | 26 | | -0.543920 | | 2 1 | 3 2 | 27 | | 0.203542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190431 Printed all double excitations greater than 0.061124 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.288488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1603665531 4.3637958914 2 0.2500413361 6.8039708650 3 0.2884699142 7.8496656672 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.895012726869164 @@ 2 2 -7.805337943888675 @@ 2 3 -7.766909365829901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.0075 % / 1.6792 % ||T1||/||T2|| : 7.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.686898 | | 2 1 | 2 2 | 26 | | -0.593557 | | 2 1 | 3 2 | 27 | | 0.314340 | | 2 1 | 4 2 | 28 | | -0.205832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9198 % Double Excitation Contribution (+/-): 0.0049 % / 2.0753 % ||T1||/||T2|| : 6.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.701945 | | 2 1 | 2 2 | 26 | | 0.603585 | | 2 1 | 3 2 | 27 | | -0.207063 | | 2 1 | 4 2 | 28 | | 0.253745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0164 % Double Excitation Contribution (+/-): 0.0044 % / 1.9792 % ||T1||/||T2|| : 7.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.375323 | | 2 1 | 3 2 | 27 | | 0.886003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028168 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= 0.288470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160367 4.363796 2 0.250041 6.803971 3 0.288470 7.849666 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 -7.766909366218711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.0075 % / 1.6792 % ||T1||/||T2|| : 7.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.686898 | | 2 1 | 2 2 | 26 | | -0.593557 | | 2 1 | 3 2 | 27 | | 0.314340 | | 2 1 | 4 2 | 28 | | -0.205832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9198 % Double Excitation Contribution (+/-): 0.0049 % / 2.0753 % ||T1||/||T2|| : 6.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.701945 | | 2 1 | 2 2 | 26 | | 0.603585 | | 2 1 | 3 2 | 27 | | -0.207063 | | 2 1 | 4 2 | 28 | | 0.253745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0164 % Double Excitation Contribution (+/-): 0.0044 % / 1.9792 % ||T1||/||T2|| : 7.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.375323 | | 2 1 | 3 2 | 27 | | 0.886003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028168 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= 0.250041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160366 4.363781 2 0.250041 6.803951 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.805338684283854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.0075 % / 1.6792 % ||T1||/||T2|| : 7.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.686900 | | 2 1 | 2 2 | 26 | | -0.593555 | | 2 1 | 3 2 | 27 | | 0.314339 | | 2 1 | 4 2 | 28 | | -0.205831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9198 % Double Excitation Contribution (+/-): 0.0049 % / 2.0752 % ||T1||/||T2|| : 6.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.701943 | | 2 1 | 2 2 | 26 | | 0.603586 | | 2 1 | 3 2 | 27 | | -0.207064 | | 2 1 | 4 2 | 28 | | 0.253745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028846 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160365 4.363748 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.895014502862294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.0075 % / 1.6792 % ||T1||/||T2|| : 7.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.686900 | | 2 1 | 2 2 | 26 | | -0.593555 | | 2 1 | 3 2 | 27 | | 0.314339 | | 2 1 | 4 2 | 28 | | -0.205831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.300230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1750209703 4.7625628688 2 0.2551662322 6.9434263806 3 0.3002017409 8.1689049125 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.880358309648722 @@ 3 2 -7.800213047835043 @@ 3 3 -7.755177539077738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6596 % Double Excitation Contribution : 9.3404 % ||T1||/||T2|| : 3.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.738114 | | 3 1 | 2 2 | 26 | | -0.543928 | | 3 1 | 3 2 | 27 | | 0.203543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190431 Printed all double excitations greater than 0.061124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4843 % Double Excitation Contribution : 8.5157 % ||T1||/||T2|| : 3.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.595545 | | 3 1 | 2 2 | 26 | | 0.700066 | | 3 1 | 4 2 | 28 | | 0.247426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.191295 Printed all double excitations greater than 0.058363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3663 % Double Excitation Contribution : 8.6337 % ||T1||/||T2|| : 3.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.921374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191171 Printed all double excitations greater than 0.058766 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= 0.300202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175021 4.762563 2 0.255166 6.943426 3 0.300202 8.168905 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 -7.755177538458717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6596 % Double Excitation Contribution : 9.3404 % ||T1||/||T2|| : 3.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.738114 | | 3 1 | 2 2 | 26 | | -0.543928 | | 3 1 | 3 2 | 27 | | 0.203543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190431 Printed all double excitations greater than 0.061124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4843 % Double Excitation Contribution : 8.5157 % ||T1||/||T2|| : 3.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.595545 | | 3 1 | 2 2 | 26 | | 0.700066 | | 3 1 | 4 2 | 28 | | 0.247426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.191295 Printed all double excitations greater than 0.058363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3663 % Double Excitation Contribution : 8.6337 % ||T1||/||T2|| : 3.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.921374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191171 Printed all double excitations greater than 0.058766 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= 0.255166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175023 4.762617 2 0.255168 6.943464 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.800211661058564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6596 % Double Excitation Contribution : 9.3404 % ||T1||/||T2|| : 3.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.738121 | | 3 1 | 2 2 | 26 | | -0.543920 | | 3 1 | 3 2 | 27 | | 0.203542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190431 Printed all double excitations greater than 0.061124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4843 % Double Excitation Contribution : 8.5157 % ||T1||/||T2|| : 3.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.595538 | | 3 1 | 2 2 | 26 | | 0.700072 | | 3 1 | 4 2 | 28 | | 0.247428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080763 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062369 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077045 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085075 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083982 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060768 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.191295 Printed all double excitations greater than 0.058363 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175026 4.762712 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.880352843924651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6596 % Double Excitation Contribution : 9.3404 % ||T1||/||T2|| : 3.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.738121 | | 3 1 | 2 2 | 26 | | -0.543920 | | 3 1 | 3 2 | 27 | | 0.203542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190431 Printed all double excitations greater than 0.061124 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.288488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1603665531 4.3637958914 2 0.2500413361 6.8039708650 3 0.2884699142 7.8496656672 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.895012726869165 @@ 3 2 -7.805337943888676 @@ 3 3 -7.766909365829918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.0075 % / 1.6792 % ||T1||/||T2|| : 7.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.686898 | | 3 1 | 2 2 | 26 | | -0.593557 | | 3 1 | 3 2 | 27 | | 0.314340 | | 3 1 | 4 2 | 28 | | -0.205832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9198 % Double Excitation Contribution (+/-): 0.0049 % / 2.0753 % ||T1||/||T2|| : 6.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.701945 | | 3 1 | 2 2 | 26 | | 0.603585 | | 3 1 | 3 2 | 27 | | -0.207063 | | 3 1 | 4 2 | 28 | | 0.253745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0164 % Double Excitation Contribution (+/-): 0.0044 % / 1.9792 % ||T1||/||T2|| : 7.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.375323 | | 3 1 | 3 2 | 27 | | 0.886003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028168 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= 0.288470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160367 4.363796 2 0.250041 6.803971 3 0.288470 7.849666 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 -7.766909366218727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.0075 % / 1.6792 % ||T1||/||T2|| : 7.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.686898 | | 3 1 | 2 2 | 26 | | -0.593557 | | 3 1 | 3 2 | 27 | | 0.314340 | | 3 1 | 4 2 | 28 | | -0.205832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9198 % Double Excitation Contribution (+/-): 0.0049 % / 2.0753 % ||T1||/||T2|| : 6.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.701945 | | 3 1 | 2 2 | 26 | | 0.603585 | | 3 1 | 3 2 | 27 | | -0.207063 | | 3 1 | 4 2 | 28 | | 0.253745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0164 % Double Excitation Contribution (+/-): 0.0044 % / 1.9792 % ||T1||/||T2|| : 7.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.375323 | | 3 1 | 3 2 | 27 | | 0.886003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028168 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= 0.250041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160366 4.363781 2 0.250041 6.803951 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.805338684283857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.0075 % / 1.6792 % ||T1||/||T2|| : 7.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.686900 | | 3 1 | 2 2 | 26 | | -0.593555 | | 3 1 | 3 2 | 27 | | 0.314339 | | 3 1 | 4 2 | 28 | | -0.205831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9198 % Double Excitation Contribution (+/-): 0.0049 % / 2.0752 % ||T1||/||T2|| : 6.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.701943 | | 3 1 | 2 2 | 26 | | 0.603586 | | 3 1 | 3 2 | 27 | | -0.207064 | | 3 1 | 4 2 | 28 | | 0.253745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028846 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160365 4.363748 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.895014502862294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.0075 % / 1.6792 % ||T1||/||T2|| : 7.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.686900 | | 3 1 | 2 2 | 26 | | -0.593555 | | 3 1 | 3 2 | 27 | | 0.314339 | | 3 1 | 4 2 | 28 | | -0.205831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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= 0.573769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2990535918 8.1376621853 2 0.5466285141 14.8745185181 3 0.5730794141 15.5942841207 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.756325688208738 @@ 4 2 -7.508750765860509 @@ 4 3 -7.482299865860476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3057 % Double Excitation Contribution : 8.6943 % ||T1||/||T2|| : 3.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101887 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112293 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096783 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118067 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086937 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078281 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073488 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191108 Printed all double excitations greater than 0.058972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.9533 % Double Excitation Contribution : 40.0467 % ||T1||/||T2|| : 1.2236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.451961 | | 4 1 | 3 2 | 14 | | 0.610694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.140830 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.170254 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.142515 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.170254 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.195065 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.175229 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.142515 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.175229 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.131053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9013 Printed all single excitations greater than 0.154859 Printed all double excitations greater than 0.126565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3663 % Double Excitation Contribution : 22.6337 % ||T1||/||T2|| : 1.8488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.830155 | | 4 1 | 3 2 | 14 | | 0.283086 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.116657 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.119914 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.112879 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.119913 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.099703 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.107242 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.112878 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.107242 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.101676 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.099952 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.106869 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.103171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.175916 Printed all double excitations greater than 0.095150 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= 0.573079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299054 8.137663 2 0.546629 14.874526 3 0.573080 15.594287 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.482299747201323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3057 % Double Excitation Contribution : 8.6943 % ||T1||/||T2|| : 3.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101887 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112293 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096783 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118067 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086937 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078281 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073488 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191108 Printed all double excitations greater than 0.058972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.9536 % Double Excitation Contribution : 40.0464 % ||T1||/||T2|| : 1.2236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.451965 | | 4 1 | 3 2 | 14 | | 0.610692 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.140830 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.170253 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.142515 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.170253 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.195064 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.175228 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.142515 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.175228 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.131052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9013 Printed all single excitations greater than 0.154859 Printed all double excitations greater than 0.126565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3661 % Double Excitation Contribution : 22.6339 % ||T1||/||T2|| : 1.8488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.830153 | | 4 1 | 3 2 | 14 | | 0.283089 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.116658 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.119914 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.112879 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.119914 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.099704 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.107243 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.112879 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.107243 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.101677 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.099951 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.106869 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.103171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.175916 Printed all double excitations greater than 0.095150 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= 0.546629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299054 8.137681 2 0.546639 14.874792 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.508740723159851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3057 % Double Excitation Contribution : 8.6943 % ||T1||/||T2|| : 3.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101887 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112293 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096784 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118067 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086937 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078281 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073488 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191108 Printed all double excitations greater than 0.058972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.9536 % Double Excitation Contribution : 40.0464 % ||T1||/||T2|| : 1.2236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.451966 | | 4 1 | 3 2 | 14 | | 0.610692 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.140830 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.170253 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.142515 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.170253 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.195064 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.175228 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.142515 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.175228 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.131052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9013 Printed all single excitations greater than 0.154859 Printed all double excitations greater than 0.126565 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299061 8.137854 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.756318645905887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3111 % Double Excitation Contribution : 8.6889 % ||T1||/||T2|| : 3.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945439 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101823 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112234 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096755 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118031 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086930 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078256 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073480 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191114 Printed all double excitations greater than 0.058954 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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= 0.578878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2988874228 8.1331404963 2 0.5591950027 15.2164700680 3 0.5788381246 15.7509866043 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.756491857228064 @@ 4 2 -7.496184277245193 @@ 4 3 -7.476541155374564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8313 % Double Excitation Contribution (+/-): 0.0040 % / 2.1647 % ||T1||/||T2|| : 6.7164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977933 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8557 % Double Excitation Contribution (+/-): 0.0053 % / 2.1389 % ||T1||/||T2|| : 6.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.757927 | | 4 1 | 3 2 | 14 | | 0.614498 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.040407 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043871 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038452 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043844 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031154 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033117 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034846 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.031324 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033587 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8393 % Double Excitation Contribution (+/-): 0.0049 % / 2.1557 % ||T1||/||T2|| : 6.7292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.620353 | | 4 1 | 3 2 | 14 | | 0.766159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033638 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036868 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032294 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037712 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.038489 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.042334 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035135 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044064 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.032579 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.031797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029398 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= 0.578838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298887 8.133140 2 0.559195 15.216470 3 0.578838 15.750987 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.476541156245185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8313 % Double Excitation Contribution (+/-): 0.0040 % / 2.1647 % ||T1||/||T2|| : 6.7164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977933 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8557 % Double Excitation Contribution (+/-): 0.0053 % / 2.1389 % ||T1||/||T2|| : 6.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.757927 | | 4 1 | 3 2 | 14 | | 0.614498 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.040407 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043871 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038452 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043844 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031154 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033117 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034846 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.031324 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033587 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8393 % Double Excitation Contribution (+/-): 0.0049 % / 2.1557 % ||T1||/||T2|| : 6.7292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.620353 | | 4 1 | 3 2 | 14 | | 0.766159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033638 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036868 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032294 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037712 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.038489 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.042334 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035135 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044064 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.032579 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.031797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029398 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= 0.559195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298887 8.133126 2 0.559195 15.216459 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.496184698288467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8313 % Double Excitation Contribution (+/-): 0.0040 % / 2.1647 % ||T1||/||T2|| : 6.7164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977933 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8557 % Double Excitation Contribution (+/-): 0.0053 % / 2.1389 % ||T1||/||T2|| : 6.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.757927 | | 4 1 | 3 2 | 14 | | 0.614498 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.040407 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043871 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038452 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043844 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031154 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033117 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034846 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.031324 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033587 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029287 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298880 8.132951 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.756498817286178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8313 % Double Excitation Contribution (+/-): 0.0040 % / 2.1647 % ||T1||/||T2|| : 6.7164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977933 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029453 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9850879447 Total MP2 energy: -8.0434438795 Total CC2 energy: -8.0435567656 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1475024 | 4.01374 | 32373.032 | 95.91 | | ^1A1 | 2 | 0.2330086 | 6.34049 | 51139.470 | 95.65 | | ^1A1 | 3 | 0.2494310 | 6.78736 | 54743.768 | 96.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1294633 | 3.52288 | 28413.908 | 99.47 | | ^3A1 | 2 | 0.2174064 | 5.91593 | 47715.196 | 99.28 | | ^3A1 | 3 | 0.2432297 | 6.61862 | 53382.739 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1835704 | 4.99520 | 40289.043 | 95.39 | | ^1B1 | 2 | 0.2614218 | 7.11365 | 57375.450 | 95.52 | | ^1B1 | 3 | 0.3082678 | 8.38839 | 67656.969 | 95.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1663683 | 4.52711 | 36513.613 | 99.42 | | ^3B1 | 2 | 0.2552871 | 6.94672 | 56029.050 | 98.96 | | ^3B1 | 3 | 0.2951246 | 8.03075 | 64772.359 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1835704 | 4.99520 | 40289.043 | 95.39 | | ^1B2 | 2 | 0.2614218 | 7.11365 | 57375.450 | 95.52 | | ^1B2 | 3 | 0.3082678 | 8.38839 | 67656.969 | 95.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1663683 | 4.52711 | 36513.613 | 99.42 | | ^3B2 | 2 | 0.2552871 | 6.94672 | 56029.050 | 98.96 | | ^3B2 | 3 | 0.2951246 | 8.03075 | 64772.359 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3060242 | 8.32734 | 67164.542 | 95.53 | | ^1A2 | 2 | 0.5673497 | 15.43837 | 124518.856 | 94.94 | | ^1A2 | 3 | 0.5887643 | 16.02109 | 129218.836 | 95.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3069483 | 8.35249 | 67367.367 | 99.11 | | ^3A2 | 2 | 0.5677385 | 15.44895 | 124604.206 | 99.19 | | ^3A2 | 3 | 0.5873846 | 15.98355 | 128916.016 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8960543785 2 ^1A1 -7.8105481945 3 ^1A1 -7.7941258032 1 ^3A1 -7.9140934752 2 ^3A1 -7.8261503332 3 ^3A1 -7.8003271058 1 ^1B1 -7.8599863749 2 ^1B1 -7.7821349776 3 ^1B1 -7.7352889293 1 ^3B1 -7.8771885034 2 ^3B1 -7.7882696285 3 ^3B1 -7.7484321796 1 ^1B2 -7.8599863749 2 ^1B2 -7.7821349776 3 ^1B2 -7.7352889293 1 ^3B2 -7.8771885034 2 ^3B2 -7.7882696285 3 ^3B2 -7.7484321796 1 ^1A2 -7.7375325927 2 ^1A2 -7.4762071091 3 ^1A2 -7.4547924227 1 ^3A2 -7.7366084535 2 ^3A2 -7.4758182256 3 ^3A2 -7.4561721718 Total SCF energy: -7.9850879447 Total RSTAR energy: -8.0435567656 Total CCSD energy: -8.0552432620 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1387758 | 3.77628 | 30457.771 | 91.12 | | ^1A1 | 2 | 0.2262867 | 6.15757 | 49664.191 | 91.42 | | ^1A1 | 3 | 0.2437369 | 6.63242 | 53494.055 | 92.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1256726 | 3.41973 | 27581.950 | 98.73 | | ^3A1 | 2 | 0.2132286 | 5.80225 | 46798.274 | 98.37 | | ^3A1 | 3 | 0.2385003 | 6.48992 | 52344.776 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1751653 | 4.76649 | 38444.340 | 90.80 | | ^1B1 | 2 | 0.2552423 | 6.94550 | 56019.201 | 91.60 | | ^1B1 | 3 | 0.3002304 | 8.16968 | 65892.946 | 91.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1604097 | 4.36497 | 35205.870 | 98.34 | | ^3B1 | 2 | 0.2500683 | 6.80471 | 54883.657 | 97.95 | | ^3B1 | 3 | 0.2884880 | 7.85016 | 63315.804 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1751653 | 4.76649 | 38444.340 | 90.80 | | ^1B2 | 2 | 0.2552423 | 6.94550 | 56019.201 | 91.60 | | ^1B2 | 3 | 0.3002304 | 8.16968 | 65892.946 | 91.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1604097 | 4.36497 | 35205.870 | 98.34 | | ^3B2 | 2 | 0.2500683 | 6.80471 | 54883.657 | 97.95 | | ^3B2 | 3 | 0.2884880 | 7.85016 | 63315.804 | 98.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2990894 | 8.13864 | 65642.530 | 91.42 | | ^1A2 | 2 | 0.5482109 | 14.91758 | 120318.376 | 64.51 | | ^1A2 | 3 | 0.5737694 | 15.61306 | 125927.822 | 79.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2988960 | 8.13337 | 65600.090 | 97.86 | | ^3A2 | 2 | 0.5592332 | 15.21751 | 122737.498 | 97.89 | | ^3A2 | 3 | 0.5788776 | 15.75206 | 127048.946 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9164674460 2 ^1A1 -7.8289565540 3 ^1A1 -7.8115064111 1 ^3A1 -7.9295706495 2 ^3A1 -7.8420146364 3 ^3A1 -7.8167429122 1 ^1B1 -7.8800779580 2 ^1B1 -7.8000009984 3 ^1B1 -7.7550129072 1 ^3B1 -7.8948335151 2 ^3B1 -7.8051749193 3 ^3B1 -7.7667552308 1 ^1B2 -7.8800779580 2 ^1B2 -7.8000009984 3 ^1B2 -7.7550129072 1 ^3B2 -7.8948335151 2 ^3B2 -7.8051749193 3 ^3B2 -7.7667552308 1 ^1A2 -7.7561538845 2 ^1A2 -7.5070323995 3 ^1A2 -7.4814738806 1 ^3A2 -7.7563472546 2 ^3A2 -7.4960100676 3 ^3A2 -7.4763656654 Total SCF energy: -7.9850879447 Total RSTAR energy: -8.0552432620 Total CC3 energy: -8.0553792800 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1384973 | 3.76870 | 30396.644 | 90.92 | | ^1A1 | 2 | 0.2262556 | 6.15673 | 49657.362 | 91.33 | | ^1A1 | 3 | 0.2436645 | 6.63045 | 53478.176 | 92.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1256499 | 3.41911 | 27576.969 | 98.71 | | ^3A1 | 2 | 0.2132418 | 5.80261 | 46801.174 | 98.35 | | ^3A1 | 3 | 0.2384771 | 6.48929 | 52339.675 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1750264 | 4.76271 | 38413.862 | 90.66 | | ^1B1 | 2 | 0.2551676 | 6.94346 | 56002.819 | 91.48 | | ^1B1 | 3 | 0.3002017 | 8.16890 | 65886.666 | 91.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1603648 | 4.36375 | 35196.000 | 98.31 | | ^3B1 | 2 | 0.2500406 | 6.80395 | 54877.567 | 97.92 | | ^3B1 | 3 | 0.2884699 | 7.84967 | 63311.827 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1750264 | 4.76271 | 38413.862 | 90.66 | | ^1B2 | 2 | 0.2551676 | 6.94346 | 56002.819 | 91.48 | | ^1B2 | 3 | 0.3002017 | 8.16890 | 65886.666 | 91.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1603648 | 4.36375 | 35196.000 | 98.31 | | ^3B2 | 2 | 0.2500406 | 6.80395 | 54877.567 | 97.92 | | ^3B2 | 3 | 0.2884699 | 7.84967 | 63311.827 | 98.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2990606 | 8.13785 | 65636.222 | 91.31 | | ^1A2 | 2 | 0.5466386 | 14.87479 | 119973.295 | 59.95 | | ^1A2 | 3 | 0.5730795 | 15.59429 | 125776.418 | 77.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2988805 | 8.13295 | 65596.679 | 97.83 | | ^3A2 | 2 | 0.5591946 | 15.21646 | 122729.024 | 97.86 | | ^3A2 | 3 | 0.5788381 | 15.75099 | 127040.283 | 97.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9168819786 2 ^1A1 -7.8291236870 3 ^1A1 -7.8117147810 1 ^3A1 -7.9297293617 2 ^3A1 -7.8421374393 3 ^3A1 -7.8169021713 1 ^1B1 -7.8803528439 2 ^1B1 -7.8002116611 3 ^1B1 -7.7551775385 1 ^3B1 -7.8950145029 2 ^3B1 -7.8053386843 3 ^3B1 -7.7669093662 1 ^1B2 -7.8803528439 2 ^1B2 -7.8002116611 3 ^1B2 -7.7551775385 1 ^3B2 -7.8950145029 2 ^3B2 -7.8053386843 3 ^3B2 -7.7669093662 1 ^1A2 -7.7563186459 2 ^1A2 -7.5087407232 3 ^1A2 -7.4822997472 1 ^3A2 -7.7564988173 2 ^3A2 -7.4961846983 3 ^3A2 -7.4765411562 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2871.259 729.854 Date and time (Linux) : Sat Jan 18 07:50:06 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 47 minutes 55 seconds Total wall time used in DALTON: 12 minutes 11 seconds Date and time (Linux) : Sat Jan 18 07:50:06 2020 Host name : nazare095.cluster