************************************************************************ *************** 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 07:21:17 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 1.400 ******************************************************************* *********** 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 -0.17584557 Isotope 1 1 : 0.00000000 0.00000000 1.22415443 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 -0.1758455750 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.483673 0.000000 1.000000 0.000000 IC 0.483673 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1044877.94 MHz ( 34.853377 cm-1) @ Nuclear repulsion energy : 2.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.69661770 1.77062547 5.90617082 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 1.95 seconds Total CPU time used in HERMIT: 2.19 seconds Total wall time used in HERMIT: 0.56 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 -2.570353 -0.508791 -0.154799 -0.070057 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 07:21:18 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 0.85 seconds WALL time used in FORMSUP is 0.27 seconds @ 1 -7.61514715273 1.35D+00 -7.62D+00 2 0 0 0 Virial theorem: -V/T = 1.844542 @ MULPOP Li 0.56; H -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.67023092664 2.30D-01 -5.51D-02 2 0 0 0 Virial theorem: -V/T = 1.886427 @ MULPOP Li 0.16; H -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.67733623797 7.12D-02 -7.11D-03 2 0 0 0 Virial theorem: -V/T = 1.890951 @ MULPOP Li 0.18; H -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.67920414147 2.85D-02 -1.87D-03 2 0 0 0 Virial theorem: -V/T = 1.892421 @ MULPOP Li 0.23; H -0.23; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.67973083789 6.43D-03 -5.27D-04 2 0 0 0 Virial theorem: -V/T = 1.893008 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 6 -7.67976576768 9.72D-04 -3.49D-05 2 0 0 0 Virial theorem: -V/T = 1.893067 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 7 -7.67976648292 1.24D-04 -7.15D-07 2 0 0 0 Virial theorem: -V/T = 1.893092 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 8 -7.67976648792 1.75D-05 -5.00D-09 2 0 0 0 Virial theorem: -V/T = 1.893091 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 9 -7.67976648802 2.14D-06 -9.33D-11 2 0 0 0 Virial theorem: -V/T = 1.893091 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 10 -7.67976648802 5.35D-07 -1.60D-12 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.679766488018 5.35D-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 -2.51436076 -0.30581009 0.00061896 0.04896114 0.05766979 0.14713637 0.17205055 0.18148982 0.18500371 0.35721590 0.39289910 0.44677582 0.46217687 0.46616547 0.50908019 0.69109367 0.80766825 0.93398469 1.00133886 1.02545625 1.16529325 1.23376072 2 B1 0.03133289 0.10276976 0.17817359 0.27316877 0.45422938 0.49622598 0.50596104 0.61620085 0.97790566 1.18485830 1.25063092 1.25434609 1.27938162 1.35760255 1.78839161 2.01085927 2.85764115 3.63373177 4.43703656 5.52076170 3 B2 0.03133289 0.10276976 0.17817359 0.27316877 0.45422938 0.49622598 0.50596104 0.61620085 0.97790566 1.18485830 1.25063092 1.25434609 1.27938162 1.35760255 1.78839161 2.01085927 2.85764115 3.63373177 4.43703656 5.52076170 4 A2 0.17205055 0.46217687 0.50908019 1.00133886 1.23376072 1.25448324 1.32679083 1.97292134 3.14377495 6.34273007 8.89672253 E(LUMO) : 0.00061896 au (symmetry 1) - E(HOMO) : -0.30581009 au (symmetry 1) ------------------------------------------ gap : 0.30642905 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.470 0.422 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.679766488018 @ Nuclear repulsion: 2.142857142857 @ Electronic energy: -9.822623630876 @ Final gradient norm: 0.000000534791 Date and time (Linux) : Sat Jan 18 07:21:18 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 0.9899 0.0193 0.0013 -0.0096 0.0376 0.0259 -0.0000 2 Li :s 0.0046 0.4314 0.0457 0.0327 -0.0244 -0.0482 -0.0000 3 Li :s 0.0462 -0.0222 12.9920 -13.0263 40.6426 -44.5512 -0.0000 4 Li :s 0.0664 0.3927 -20.7793 34.0087 -63.0533 81.0437 0.0000 5 Li :s -0.0021 0.0117 2.7068 -3.8987 5.7304 -5.0538 -0.0000 6 Li :pz 0.0175 0.1782 -0.0571 0.0313 0.0549 -0.0066 -0.0000 7 Li :pz 0.0035 0.0539 -0.1664 2.5660 0.6130 6.3695 0.0000 8 Li :pz -0.0004 0.0533 0.2305 1.5437 1.9600 0.8206 -0.0000 9 Li :pz 0.0000 0.0021 -0.5605 -1.3878 -1.0529 -0.5964 0.0000 10 Li :dxx -0.0049 -0.0050 -0.0078 -0.0411 -0.0225 -0.0648 0.4121 11 Li :dyy -0.0049 -0.0050 -0.0078 -0.0411 -0.0225 -0.0648 -0.4121 12 Li :dzz 0.0012 0.0057 -0.0747 0.0638 -0.2453 0.4712 0.0000 13 Li :dxx -0.0182 0.0011 0.2932 -0.4063 0.6019 -2.7630 -1.8452 14 Li :dyy -0.0182 0.0011 0.2932 -0.4063 0.6019 -2.7630 1.8452 15 Li :dzz -0.0151 0.0056 0.4037 -0.3600 1.3117 -2.2251 -0.0000 16 Li :dxx -0.0100 -0.0308 2.3174 -3.7825 7.0937 -9.4482 0.9115 17 Li :dyy -0.0100 -0.0308 2.3174 -3.7825 7.0937 -9.4482 -0.9115 18 Li :dzz -0.0110 -0.0286 2.5249 -3.3997 7.4862 -11.0420 -0.0000 19 Li :fxxz -0.0005 0.0087 0.0397 -0.0787 0.0843 -0.4810 0.0142 20 Li :fyyz -0.0005 0.0087 0.0397 -0.0787 0.0843 -0.4810 -0.0142 21 Li :fzzz 0.0002 0.0103 0.0250 -0.0747 0.0527 -0.3172 -0.0000 22 Li :fxxz -0.0007 0.0068 0.0721 -0.1439 0.1426 -1.0402 -0.0414 23 Li :fyyz -0.0007 0.0068 0.0721 -0.1439 0.1426 -1.0402 0.0414 24 Li :fzzz -0.0011 0.0060 0.1076 -0.0849 0.2510 -1.1285 -0.0000 25 Li :g500 0.0005 -0.0002 -0.0074 -0.0017 -0.0120 0.0573 0.1403 26 Li :g500 0.0010 -0.0004 -0.0148 -0.0033 -0.0239 0.1147 -0.0000 27 Li :g500 0.0005 -0.0010 -0.0215 0.0088 -0.0713 0.1097 0.1407 28 Li :g500 0.0005 -0.0002 -0.0074 -0.0017 -0.0120 0.0573 -0.1403 29 Li :g500 0.0005 -0.0010 -0.0215 0.0088 -0.0713 0.1097 -0.1407 30 Li :g500 0.0001 -0.0004 -0.0122 0.0126 -0.0525 0.0560 0.0000 31 H :s 0.2250 0.9108 -0.1427 0.1378 0.1674 -0.1535 0.0000 32 H :s -0.0532 -0.0264 0.0718 -0.0296 0.1327 -0.4439 -0.0000 33 H :s -0.1218 -0.1276 0.3667 -1.3936 0.4381 -6.5584 -0.0000 34 H :s -0.0514 -0.0497 -2.5823 -4.5668 -8.1863 11.9615 0.0000 35 H :pz -0.0183 -0.0022 0.0100 -0.0458 0.0034 -0.1417 -0.0000 36 H :pz 0.0386 -0.0079 -0.0367 0.1775 -0.0282 0.5881 0.0000 37 H :pz 0.0067 -0.0112 -0.1108 0.1889 -0.2516 1.0088 0.0000 41 H :dxx -0.0028 -0.0004 0.0112 0.0034 0.0251 -0.0491 -0.0012 42 H :dyy -0.0028 -0.0004 0.0112 0.0034 0.0251 -0.0491 0.0012 43 H :dzz -0.0063 0.0003 0.0124 -0.0104 0.0272 -0.0719 -0.0000 44 H :fxxz -0.0038 -0.0006 0.0030 -0.0163 0.0009 -0.0486 -0.0002 45 H :fyyz -0.0038 -0.0006 0.0030 -0.0163 0.0009 -0.0486 0.0002 46 H :fzzz -0.0042 -0.0007 0.0032 -0.0162 0.0011 -0.0502 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0892 -0.0018 0.0911 0.1430 -0.0867 2 Li :s 0.3013 -0.0147 0.3424 0.3744 0.0053 3 Li :s 52.2007 -46.6262 -92.8469 12.3881 -25.2368 4 Li :s -91.6632 37.6555 142.2298 30.3549 43.3887 5 Li :s 6.0381 -1.4735 -5.8800 -2.1845 -2.4200 6 Li :pz -0.0560 0.1041 0.0233 0.0964 -0.0403 7 Li :pz 0.2009 -4.1430 13.3833 2.2903 -8.2239 8 Li :pz 0.1493 -5.7474 -2.5012 4.5757 -0.1147 9 Li :pz -0.1164 1.4155 0.1449 -0.6886 0.1939 10 Li :dxx 0.0874 0.0583 -0.6754 0.0562 -0.2559 11 Li :dyy 0.0874 0.0583 -0.6754 0.0562 -0.2559 12 Li :dzz -0.1205 0.6857 2.3798 -2.4561 -0.5878 13 Li :dxx -0.4190 -1.0421 -4.9454 1.1216 4.5960 14 Li :dyy -0.4190 -1.0421 -4.9454 1.1216 4.5960 15 Li :dzz 1.0463 -3.0698 -10.2876 9.5136 1.5353 16 Li :dxx 10.8779 -4.7534 -18.8444 -2.9176 -5.4044 17 Li :dyy 10.8779 -4.7534 -18.8444 -2.9176 -5.4044 18 Li :dzz 9.8812 -6.9581 -21.4654 -1.4283 -3.4916 19 Li :fxxz -0.0236 -0.1587 -1.2371 0.2171 0.5688 20 Li :fyyz -0.0236 -0.1587 -1.2371 0.2171 0.5688 21 Li :fzzz 0.0246 -0.0203 -0.7161 -0.0661 0.2828 22 Li :fxxz -0.1875 -0.4490 -3.1322 1.4563 1.4818 23 Li :fyyz -0.1875 -0.4490 -3.1322 1.4563 1.4818 24 Li :fzzz -0.1564 -0.8048 -3.4999 1.5738 1.6038 25 Li :g500 0.0434 0.0318 -0.0298 0.0273 -0.1851 26 Li :g500 0.0868 0.0635 -0.0597 0.0547 -0.3703 27 Li :g500 -0.0145 0.1894 0.4581 -0.6339 -0.2044 28 Li :g500 0.0434 0.0318 -0.0298 0.0273 -0.1851 29 Li :g500 -0.0145 0.1894 0.4581 -0.6339 -0.2044 30 Li :g500 -0.0466 0.1498 0.5067 -0.6955 -0.0459 31 H :s 0.0010 0.2399 0.2081 0.2872 -0.3421 32 H :s 0.0286 -0.3052 -0.8587 -0.3276 0.4327 33 H :s -1.0282 -1.1981 -19.6908 8.4865 9.3820 34 H :s 2.5025 33.5372 54.0397 -48.6470 -17.4251 35 H :pz 0.0024 0.0404 -0.2451 -0.0946 0.1444 36 H :pz -0.0053 -0.1445 1.0716 0.3005 -0.5899 37 H :pz -0.1706 0.3271 2.6332 -0.0519 -0.7853 41 H :dxx 0.0107 -0.0581 -0.0782 -0.0799 0.0379 42 H :dyy 0.0107 -0.0581 -0.0782 -0.0799 0.0379 43 H :dzz 0.0266 -0.0350 -0.1263 -0.1168 0.0277 44 H :fxxz 0.0008 0.0173 -0.0813 -0.0375 0.0480 45 H :fyyz 0.0008 0.0173 -0.0813 -0.0375 0.0480 46 H :fzzz -0.0001 0.0155 -0.0855 -0.0336 0.0525 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0194 -0.0730 -0.0222 0.1086 -0.0188 -0.0000 0.0255 2 Li :px -0.6327 -1.3957 -1.3263 -3.0219 1.3365 -0.0000 -2.0105 3 Li :px -0.6313 -2.3283 -0.4517 -3.2070 0.2321 0.0000 -0.0120 4 Li :px 1.2921 1.3462 0.1439 1.0381 -0.0458 0.0000 -0.0134 5 Li :dxz -0.2820 -0.3215 -1.1542 -1.0857 1.9496 -0.0000 -1.4815 6 Li :dxz 0.5406 -0.0470 4.0101 0.6901 -7.9771 0.0000 4.6761 7 Li :dxz -0.1923 0.2685 -1.8174 -0.0335 1.5967 -0.0000 -0.9285 8 Li :fxxx 0.0406 0.0750 0.0813 0.2104 -0.0019 0.0831 0.2415 9 Li :fxyy 0.0406 0.0750 0.0813 0.2104 -0.0019 -0.2492 0.2415 10 Li :fxzz -0.0493 -0.1069 -0.0949 -0.3034 -0.0548 -0.0000 -0.3292 11 Li :fxxx 0.1017 0.2276 0.1172 0.6259 -0.2781 -0.2637 -0.0320 12 Li :fxyy 0.1017 0.2276 0.1172 0.6259 -0.2781 0.7911 -0.0320 13 Li :fxzz 0.1056 0.2247 0.2057 0.6610 0.3814 0.0000 0.8757 14 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 0.0072 -0.3179 15 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 -0.0217 -0.3179 16 Li :g500 -0.0703 -0.0536 -0.3529 -0.2162 0.6778 -0.0000 -0.4066 17 H :px 0.0122 0.0166 0.0039 0.0433 -0.3282 0.0000 -0.3540 18 H :px -0.0404 -0.0712 -0.0233 -0.1338 1.2274 -0.0000 1.3736 19 H :px 0.4463 0.8952 0.6924 2.4757 -1.2602 0.0000 0.5757 21 H :dxz -0.0186 -0.0403 -0.0201 -0.1097 0.0070 -0.0000 -0.0509 22 H :fxxx 0.0043 0.0069 0.0014 0.0151 -0.1188 -0.0016 -0.1319 23 H :fxyy 0.0043 0.0069 0.0014 0.0151 -0.1188 0.0048 -0.1319 24 H :fxzz 0.0047 0.0074 0.0024 0.0170 -0.1233 0.0000 -0.1304 Orbital 8 9 10 1 Li :px 0.3124 -0.0599 -0.2544 2 Li :px 10.6895 6.1959 19.0512 3 Li :px 2.9924 0.3719 1.6844 4 Li :px -0.7408 -0.0630 -0.3556 5 Li :dxz 2.6440 4.5652 4.6497 6 Li :dxz -2.3783 -12.9441 -2.3005 7 Li :dxz 0.1679 1.5209 0.0482 8 Li :fxxx -0.5072 -0.3307 -1.1487 9 Li :fxyy -0.5072 -0.3307 -1.1487 10 Li :fxzz 0.7112 0.2458 1.4592 11 Li :fxxx -1.4177 -0.5593 -1.7503 12 Li :fxyy -1.4177 -0.5593 -1.7503 13 Li :fxzz -1.5013 -0.4997 -2.0094 14 Li :g500 0.2777 1.2523 0.1432 15 Li :g500 0.2777 1.2523 0.1432 16 Li :g500 0.5588 1.4430 1.0594 17 H :px -0.0758 -0.2290 0.3759 18 H :px 0.3036 0.9204 -1.4882 19 H :px -5.7481 -3.6528 -10.2318 20 H :dxz -0.0231 -0.0014 -0.0164 21 H :dxz 0.2320 0.0520 0.3311 22 H :fxxx -0.0305 -0.0842 0.1382 23 H :fxyy -0.0305 -0.0842 0.1382 24 H :fxzz -0.0342 -0.0867 0.1250 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0194 -0.0730 -0.0222 0.1086 -0.0188 -0.0000 0.0255 2 Li :py -0.6327 -1.3957 -1.3263 -3.0219 1.3365 -0.0000 -2.0105 3 Li :py -0.6313 -2.3283 -0.4517 -3.2070 0.2321 0.0000 -0.0120 4 Li :py 1.2921 1.3462 0.1439 1.0381 -0.0458 0.0000 -0.0134 5 Li :dyz -0.2820 -0.3215 -1.1542 -1.0857 1.9496 0.0000 -1.4815 6 Li :dyz 0.5406 -0.0470 4.0101 0.6901 -7.9771 0.0000 4.6761 7 Li :dyz -0.1923 0.2685 -1.8174 -0.0335 1.5967 -0.0000 -0.9285 8 Li :fxxy 0.0406 0.0750 0.0813 0.2104 -0.0019 -0.2492 0.2415 9 Li :fyyy 0.0406 0.0750 0.0813 0.2104 -0.0019 0.0831 0.2415 10 Li :fyzz -0.0493 -0.1069 -0.0949 -0.3034 -0.0548 0.0000 -0.3292 11 Li :fxxy 0.1017 0.2276 0.1172 0.6259 -0.2781 0.7911 -0.0320 12 Li :fyyy 0.1017 0.2276 0.1172 0.6259 -0.2781 -0.2637 -0.0320 13 Li :fyzz 0.1056 0.2247 0.2057 0.6610 0.3814 -0.0000 0.8757 14 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 -0.0217 -0.3179 15 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 0.0072 -0.3179 16 Li :g500 -0.0703 -0.0536 -0.3529 -0.2162 0.6778 0.0000 -0.4066 17 H :py 0.0122 0.0166 0.0039 0.0433 -0.3282 0.0000 -0.3540 18 H :py -0.0404 -0.0712 -0.0233 -0.1338 1.2274 -0.0000 1.3736 19 H :py 0.4463 0.8952 0.6924 2.4757 -1.2602 -0.0000 0.5757 21 H :dyz -0.0186 -0.0403 -0.0201 -0.1097 0.0070 0.0000 -0.0509 22 H :fxxy 0.0043 0.0069 0.0014 0.0151 -0.1188 0.0048 -0.1319 23 H :fyyy 0.0043 0.0069 0.0014 0.0151 -0.1188 -0.0016 -0.1319 24 H :fyzz 0.0047 0.0074 0.0024 0.0170 -0.1233 0.0000 -0.1304 Orbital 8 9 10 1 Li :py 0.3124 -0.0599 -0.2544 2 Li :py 10.6895 6.1959 19.0512 3 Li :py 2.9924 0.3719 1.6844 4 Li :py -0.7408 -0.0630 -0.3556 5 Li :dyz 2.6440 4.5652 4.6497 6 Li :dyz -2.3783 -12.9441 -2.3005 7 Li :dyz 0.1679 1.5209 0.0482 8 Li :fxxy -0.5072 -0.3307 -1.1487 9 Li :fyyy -0.5072 -0.3307 -1.1487 10 Li :fyzz 0.7112 0.2458 1.4592 11 Li :fxxy -1.4177 -0.5593 -1.7503 12 Li :fyyy -1.4177 -0.5593 -1.7503 13 Li :fyzz -1.5013 -0.4997 -2.0094 14 Li :g500 0.2777 1.2523 0.1432 15 Li :g500 0.2777 1.2523 0.1432 16 Li :g500 0.5588 1.4430 1.0594 17 H :py -0.0758 -0.2290 0.3759 18 H :py 0.3036 0.9204 -1.4882 19 H :py -5.7481 -3.6528 -10.2318 20 H :dyz -0.0231 -0.0014 -0.0164 21 H :dyz 0.2320 0.0520 0.3311 22 H :fxxy -0.0305 -0.0842 0.1382 23 H :fyyy -0.0305 -0.0842 0.1382 24 H :fyzz -0.0342 -0.0867 0.1250 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8243 -1.5925 -0.9917 3.0601 0.1394 -0.0000 0.3887 2 Li :dxy 3.6904 7.5504 4.3436 -11.5075 0.2370 0.0000 -0.6158 3 Li :dxy -1.8231 -1.5905 -0.8648 1.4385 -0.0178 -0.0000 0.0754 4 Li :fxyz -0.0284 0.2478 -0.4513 -0.1885 0.1614 -0.0000 1.7545 5 Li :fxyz 0.0829 -0.7115 1.1373 0.0987 -0.0028 -0.0000 -1.0749 6 Li :g500 -0.2806 -0.5774 -0.3117 1.0788 -0.1461 0.2887 0.0454 7 Li :g500 -0.2806 -0.5774 -0.3117 1.0788 -0.1461 -0.2887 0.0454 8 Li :g500 -0.2813 -0.5433 -0.3756 1.0633 0.6664 -0.0000 0.0853 9 H :dxy -0.0007 0.0085 -0.0130 -0.0027 0.0358 0.0000 0.0370 10 H :dxy 0.0024 -0.0598 0.1014 0.0437 -0.2579 -0.0000 -0.2570 11 H :fxyz 0.0003 0.0030 -0.0056 -0.0078 -0.0069 0.0000 0.0101 Orbital 8 9 10 1 Li :dxy -0.7877 -0.9644 0.0450 2 Li :dxy 10.0091 -1.0455 2.0777 3 Li :dxy -0.9652 0.0793 -0.1942 4 Li :fxyz 0.0202 -1.1732 0.0985 5 Li :fxyz -0.0058 0.4841 -0.0757 6 Li :g500 -1.1071 0.1861 -0.2309 7 Li :g500 -1.1071 0.1861 -0.2309 8 Li :g500 -1.1068 -0.1309 -0.2911 9 H :dxy 0.0079 -0.1637 -0.1053 10 H :dxy -0.0767 1.8762 -0.1094 11 H :fxyz 0.0159 -0.0224 1.0492 Total CPU time used in SIRIUS : 1.56 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Sat Jan 18 07:21:18 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 : -7.7465507497167891 Iter. 1: Coupled cluster CC2 energy : -7.7465463273817505 Iter. 2: Coupled cluster CC2 energy : -7.7466969168125672 Iter. 3: Coupled cluster CC2 energy : -7.7467025157288170 Iter. 4: Coupled cluster CC2 energy : -7.7466979522170698 Iter. 5: Coupled cluster CC2 energy : -7.7466991388252513 Iter. 6: Coupled cluster CC2 energy : -7.7466993501463479 Iter. 7: Coupled cluster CC2 energy : -7.7466992485879622 Iter. 8: Coupled cluster CC2 energy : -7.7466992575763873 CC2 energy converged to within 0.10D-07 is -7.746699257576 Final 2-norm of the CC vector function: 1.07132318D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6797664880 Total MP2 energy: -7.7465507497 Total CC2 energy: -7.7466992576 +--------------------------------------------+ ! 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 0.1234027054 3.3579584299 2 0.2265071414 6.1635728517 3 0.2372265643 6.4552631860 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.623296552148917 @@ 1 2 -7.520192116147708 @@ 1 3 -7.509472693274868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7015 % Double Excitation Contribution : 3.2985 % ||T1||/||T2|| : 5.4145 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 | | 0.789488 | | 1 1 | 3 2 | 47 | | -0.520684 | | 1 1 | 6 2 | 50 | | 0.216046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.055369 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.041946 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.069429 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.060170 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.051260 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.045195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2468 % Double Excitation Contribution : 4.7532 % ||T1||/||T2|| : 4.4764 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 | | -0.288913 | | 1 1 | 2 2 | 46 | | 0.810434 | | 1 1 | 3 2 | 47 | | -0.351103 | | 1 1 | 6 2 | 50 | | 0.225926 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.088751 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.062164 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.082715 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.077357 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.062030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7367 % Double Excitation Contribution : 4.2633 % ||T1||/||T2|| : 4.7388 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 | | 0.496966 | | 1 1 | 2 2 | 46 | | 0.476247 | | 1 1 | 3 2 | 47 | | 0.627449 | | 1 1 | 7 2 | 51 | | 0.240430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.053597 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.055800 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.045536 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.068121 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.043499 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.052873 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.056768 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.056004 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.041334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195690 Printed all double excitations greater than 0.041295 -------------------------- 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 0.1030711316 2.8047081616 2 0.2091888637 5.6923185425 3 0.2329713377 6.3394725794 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.643628126024272 @@ 1 2 -7.537510393878187 @@ 1 3 -7.513727919901248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5161 % Double Excitation Contribution (+/-): 0.0129 % / 0.4711 % ||T1||/||T2|| : 14.3403 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 | | 0.750748 | | 1 1 | 3 2 | 47 | | -0.529176 | | 1 1 | 6 2 | 50 | | 0.200528 | | 1 1 | 7 2 | 51 | | -0.239498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016821 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.026239 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.019424 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.015665 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.020959 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.015053 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.015207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.013913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1992 % Double Excitation Contribution (+/-): 0.0070 % / 0.7937 % ||T1||/||T2|| : 11.1302 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 | | 0.821857 | | 1 1 | 4 2 | 48 | | -0.332805 | | 1 1 | 7 2 | 51 | | 0.304483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.037368 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.018865 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.024093 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.028064 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.028136 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.030076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7888 % Double Excitation Contribution (+/-): 0.0096 % / 1.2016 % ||T1||/||T2|| : 9.0311 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 | | 0.621253 | | 1 1 | 3 2 | 47 | | 0.691144 | | 1 1 | 6 2 | 50 | | -0.251155 | | 1 1 | 7 2 | 51 | | 0.203515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024042 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.048991 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033672 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036178 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.026649 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025915 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.031621 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.022670 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022011 ******************************************************************************* -------------------------- 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 0.1696803606 4.6172374847 2 0.2514930497 6.8434740019 3 0.3033701976 8.2551230061 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.577018896992000 @@ 2 2 -7.495206207862411 @@ 2 3 -7.443329059926755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6301 % Double Excitation Contribution : 4.3699 % ||T1||/||T2|| : 4.6780 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 | | 0.704472 | | 2 1 | 2 2 | 26 | | -0.620372 | | 2 1 | 4 2 | 28 | | 0.216657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061279 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.047004 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.042956 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.065545 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.054454 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047822 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.050319 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2894 % Double Excitation Contribution : 4.7106 % ||T1||/||T2|| : 4.4976 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 | | 0.665263 | | 2 1 | 2 2 | 26 | | 0.644450 | | 2 1 | 4 2 | 28 | | -0.298439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065383 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.063472 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.072545 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.064053 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.054927 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047267 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.051661 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.049439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5550 % Double Excitation Contribution : 4.4450 % ||T1||/||T2|| : 4.6365 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 | | 0.955122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.064430 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065966 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.045018 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.083819 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.086166 | | 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.045944 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.069413 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.045462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042166 ******************************************************************************* -------------------------- 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 0.1423262454 3.8728941471 2 0.2432926177 6.6203288954 3 0.2950406363 8.0284641128 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.604373012161662 @@ 2 2 -7.503406639887634 @@ 2 3 -7.451658621243206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4994 % Double Excitation Contribution (+/-): 0.0097 % / 0.4908 % ||T1||/||T2|| : 14.0987 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 | | -0.585735 | | 2 1 | 2 2 | 26 | | 0.664893 | | 2 1 | 3 2 | 27 | | 0.262975 | | 2 1 | 4 2 | 28 | | -0.336546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016510 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015580 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020680 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019199 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.017681 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.017526 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015854 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8255 % Double Excitation Contribution (+/-): 0.0085 % / 1.1660 % ||T1||/||T2|| : 9.1729 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 | | 0.795805 | | 2 1 | 2 2 | 26 | | 0.470025 | | 2 1 | 4 2 | 28 | | -0.313062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.035759 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031110 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026738 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040800 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038707 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.032936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0779 % Double Excitation Contribution (+/-): 0.0085 % / 0.9136 % ||T1||/||T2|| : 10.3656 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 | | -0.353668 | | 2 1 | 3 2 | 27 | | 0.909483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019764 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.032640 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.024868 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.023581 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.034600 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.030380 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019205 ******************************************************************************* -------------------------- 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 0.1696803606 4.6172374847 2 0.2514930497 6.8434740019 3 0.3033701976 8.2551230061 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.577018896992005 @@ 3 2 -7.495206207862426 @@ 3 3 -7.443329059926748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6301 % Double Excitation Contribution : 4.3699 % ||T1||/||T2|| : 4.6780 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 | | 0.704472 | | 3 1 | 2 2 | 26 | | -0.620372 | | 3 1 | 4 2 | 28 | | 0.216657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061279 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.047004 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.042956 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.065545 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.054454 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047822 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.050319 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2894 % Double Excitation Contribution : 4.7106 % ||T1||/||T2|| : 4.4976 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 | | 0.665263 | | 3 1 | 2 2 | 26 | | 0.644450 | | 3 1 | 4 2 | 28 | | -0.298439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065383 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.063472 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.072545 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.064053 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.054927 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047267 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.051661 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.049439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5550 % Double Excitation Contribution : 4.4450 % ||T1||/||T2|| : 4.6365 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 | | 0.955122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.064430 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065966 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.045018 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.083819 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.086166 | | 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.045944 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.069413 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.045462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042166 ******************************************************************************* -------------------------- 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 0.1423262454 3.8728941471 2 0.2432926177 6.6203288954 3 0.2950406363 8.0284641128 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.604373012161665 @@ 3 2 -7.503406639887642 @@ 3 3 -7.451658621243195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4994 % Double Excitation Contribution (+/-): 0.0097 % / 0.4908 % ||T1||/||T2|| : 14.0987 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 | | -0.585735 | | 3 1 | 2 2 | 26 | | 0.664893 | | 3 1 | 3 2 | 27 | | 0.262975 | | 3 1 | 4 2 | 28 | | -0.336546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016510 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015580 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020680 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019199 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.017681 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.017526 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015854 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8255 % Double Excitation Contribution (+/-): 0.0085 % / 1.1660 % ||T1||/||T2|| : 9.1729 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 | | 0.795805 | | 3 1 | 2 2 | 26 | | 0.470025 | | 3 1 | 4 2 | 28 | | -0.313062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.035759 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031110 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026738 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040800 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038707 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.032936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0779 % Double Excitation Contribution (+/-): 0.0085 % / 0.9136 % ||T1||/||T2|| : 10.3656 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 | | -0.353668 | | 3 1 | 3 2 | 27 | | 0.909483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019764 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.032640 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.024868 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.023581 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.034600 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.030380 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019205 ******************************************************************************* -------------------------- 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 0.2982416414 8.1155678904 2 0.5537992564 15.0696443417 3 0.5783882054 15.7387436789 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.448457616218666 @@ 4 2 -7.192900001155133 @@ 4 3 -7.168311052205635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2726 % Double Excitation Contribution : 4.7274 % ||T1||/||T2|| : 4.4892 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 | | 0.964244 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.077977 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.063774 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.054778 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.090214 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.074259 | | 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | 0.047723 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.066193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8978 % Double Excitation Contribution : 5.1022 % ||T1||/||T2|| : 4.3127 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 | | 0.833187 | | 4 1 | 3 2 | 14 | | 0.473109 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.050581 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.059866 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.045913 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.065386 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056333 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.049923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194831 Printed all double excitations greater than 0.045176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4075 % Double Excitation Contribution : 4.5925 % ||T1||/||T2|| : 4.5579 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 | | -0.493812 | | 4 1 | 3 2 | 14 | | 0.838324 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.049710 | | 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.044589 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.063253 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.062197 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.054225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195354 Printed all double excitations greater than 0.042860 ******************************************************************************* -------------------------- 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 0.2992273009 8.1423890511 2 0.5536571931 15.0657786011 3 0.5775705817 15.7164950063 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.447471956668458 @@ 4 2 -7.193042064512353 @@ 4 3 -7.169128675900785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0480 % Double Excitation Contribution (+/-): 0.0082 % / 0.9437 % ||T1||/||T2|| : 10.2002 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 | | 0.982011 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.034333 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.029739 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.024655 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.039703 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037098 | | 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | -0.021240 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.033021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1478 % Double Excitation Contribution (+/-): 0.0090 % / 0.8432 % ||T1||/||T2|| : 10.7862 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 | | -0.805032 | | 4 1 | 3 2 | 14 | | -0.555886 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.025802 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.021261 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.030315 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025423 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.023220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1652 % Double Excitation Contribution (+/-): 0.0085 % / 0.8263 % ||T1||/||T2|| : 10.8992 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 | | -0.568705 | | 4 1 | 3 2 | 14 | | 0.812932 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.019797 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023650 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.019990 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018278 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.024072 | | 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.019864 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.027125 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.025577 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.024953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018273 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 : -7.7466992575763873 Iter. 1: Coupled cluster CCSD energy : -7.7558730152068431 Iter. 2: Coupled cluster CCSD energy : -7.7596198634880817 Iter. 3: Coupled cluster CCSD energy : -7.7596112442204364 Iter. 4: Coupled cluster CCSD energy : -7.7595901410090402 Iter. 5: Coupled cluster CCSD energy : -7.7596303167260450 Iter. 6: Coupled cluster CCSD energy : -7.7596390705701017 Iter. 7: Coupled cluster CCSD energy : -7.7596363439045630 Iter. 8: Coupled cluster CCSD energy : -7.7596369577709892 Iter. 9: Coupled cluster CCSD energy : -7.7596370551509057 Iter. 10: Coupled cluster CCSD energy : -7.7596370161641381 Iter. 11: Coupled cluster CCSD energy : -7.7596369901123419 Iter. 12: Coupled cluster CCSD energy : -7.7596370043867209 Iter. 13: Coupled cluster CCSD energy : -7.7596370197919322 Iter. 14: Coupled cluster CCSD energy : -7.7596370218485120 CCSD energy converged to within 0.10D-07 is -7.759637021849 Final 2-norm of the CC vector function: 2.69591948D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6797664880 Total RSTAR energy: -7.7466992576 Total CCSD energy: -7.7596370218 +--------------------------------------------+ ! 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 0.1162344898 3.1629013604 2 0.2199777865 5.9859000653 3 0.2324333623 6.3248335247 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.643402532048419 @@ 1 2 -7.539659235379333 @@ 1 3 -7.527203659551721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7015 % Double Excitation Contribution : 8.2985 % ||T1||/||T2|| : 3.3242 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 | | 0.767225 | | 1 1 | 3 2 | 47 | | -0.508982 | | 1 1 | 6 2 | 50 | | 0.211157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.077028 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.111951 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.082138 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.094955 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072621 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.061639 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191522 Printed all double excitations greater than 0.057614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5608 % Double Excitation Contribution : 9.4392 % ||T1||/||T2|| : 3.0974 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 | | -0.222159 | | 1 1 | 2 2 | 46 | | 0.826812 | | 1 1 | 3 2 | 47 | | -0.284448 | | 1 1 | 6 2 | 50 | | 0.217577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.109743 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.067810 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.105399 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119719 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.099491 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.068432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.190327 Printed all double excitations greater than 0.061447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8662 % Double Excitation Contribution : 8.1338 % ||T1||/||T2|| : 3.3607 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 | | 0.521300 | | 1 1 | 2 2 | 46 | | 0.379195 | | 1 1 | 3 2 | 47 | | 0.640508 | | 1 1 | 7 2 | 51 | | 0.234644 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.059487 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.060357 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065040 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.082463 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.066273 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.069633 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.093816 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191694 Printed all double excitations greater than 0.057040 -------------------------- 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 0.1017010864 2.7674273353 2 0.2050245800 5.5790026197 3 0.2284810966 6.2172869030 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.657935935495786 @@ 1 2 -7.554612441818262 @@ 1 3 -7.531155925296080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8821 % Double Excitation Contribution (+/-): 0.0149 % / 1.1030 % ||T1||/||T2|| : 9.4048 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 | | 0.756421 | | 1 1 | 3 2 | 47 | | -0.529898 | | 1 1 | 6 2 | 50 | | 0.203958 | | 1 1 | 7 2 | 51 | | -0.224397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022805 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035093 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032382 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021231 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033440 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.023000 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.023239 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1383 % Double Excitation Contribution (+/-): 0.0064 % / 1.8553 % ||T1||/||T2|| : 7.2604 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 | | 0.832486 | | 1 1 | 4 2 | 48 | | -0.322992 | | 1 1 | 7 2 | 51 | | 0.299533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.049484 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.041555 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.033372 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.043702 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.043915 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032080 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6903 % Double Excitation Contribution (+/-): 0.0091 % / 2.3005 % ||T1||/||T2|| : 6.5036 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 | | 0.617365 | | 1 1 | 3 2 | 47 | | 0.685444 | | 1 1 | 6 2 | 50 | | -0.246490 | | 1 1 | 7 2 | 51 | | 0.222822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064658 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035727 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.053935 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.040057 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.037226 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031932 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.033888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030395 ******************************************************************************* -------------------------- 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 0.1616300924 4.3981785440 2 0.2462665936 6.7012548954 3 0.2951372044 8.0310918632 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.598006929453633 @@ 2 2 -7.513370428289384 @@ 2 3 -7.464499817464337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4579 % Double Excitation Contribution : 9.5421 % ||T1||/||T2|| : 3.0789 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 | | 0.675635 | | 2 1 | 2 2 | 26 | | -0.609576 | | 2 1 | 4 2 | 28 | | 0.214492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077787 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065056 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076610 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086369 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.072933 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074028 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.061839 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069449 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.190219 Printed all double excitations greater than 0.061781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0489 % Double Excitation Contribution : 8.9511 % ||T1||/||T2|| : 3.1893 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 | | 0.662584 | | 2 1 | 2 2 | 26 | | 0.617005 | | 2 1 | 4 2 | 28 | | -0.291598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072378 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076513 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090513 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.081021 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066968 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061228 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064603 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.074936 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4732 % Double Excitation Contribution : 9.5268 % ||T1||/||T2|| : 3.0817 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 | | 0.924640 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.097998 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.079075 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082712 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105694 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.130100 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108856 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.062711 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.081455 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065317 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.062935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190235 Printed all double excitations greater than 0.061731 ******************************************************************************* -------------------------- 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 0.1387267817 3.7749477559 2 0.2388170210 6.4985417152 3 0.2879057357 7.8343135891 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.620910240191583 @@ 2 2 -7.520820000815063 @@ 2 3 -7.471731286197506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4872 % Double Excitation Contribution (+/-): 0.0111 % / 1.5017 % ||T1||/||T2|| : 8.0687 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 | | -0.592250 | | 2 1 | 2 2 | 26 | | 0.661064 | | 2 1 | 3 2 | 27 | | 0.258210 | | 2 1 | 4 2 | 28 | | -0.325367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027916 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029413 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033659 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029494 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027338 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029314 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032374 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7326 % Double Excitation Contribution (+/-): 0.0080 % / 2.2594 % ||T1||/||T2|| : 6.5652 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 | | 0.779978 | | 2 1 | 2 2 | 26 | | 0.482378 | | 2 1 | 4 2 | 28 | | -0.320190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.043920 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032013 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038293 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045035 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054574 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.047737 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.033778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7429 % Double Excitation Contribution (+/-): 0.0079 % / 2.2492 % ||T1||/||T2|| : 6.5806 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 | | -0.330848 | | 2 1 | 3 2 | 27 | | 0.910550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.050321 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.033306 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042198 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046842 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054529 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050040 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.030048 ******************************************************************************* -------------------------- 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 0.1616300924 4.3981785440 2 0.2462665936 6.7012548954 3 0.2951372044 8.0310918632 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.598006929453634 @@ 3 2 -7.513370428289383 @@ 3 3 -7.464499817464325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4579 % Double Excitation Contribution : 9.5421 % ||T1||/||T2|| : 3.0789 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 | | 0.675635 | | 3 1 | 2 2 | 26 | | -0.609576 | | 3 1 | 4 2 | 28 | | 0.214492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077787 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065056 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076610 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086369 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.072933 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074028 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.061839 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069449 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.190219 Printed all double excitations greater than 0.061781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0489 % Double Excitation Contribution : 8.9511 % ||T1||/||T2|| : 3.1893 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 | | 0.662584 | | 3 1 | 2 2 | 26 | | 0.617005 | | 3 1 | 4 2 | 28 | | -0.291598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072378 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076513 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090513 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.081021 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066968 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061228 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064603 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.074936 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4732 % Double Excitation Contribution : 9.5268 % ||T1||/||T2|| : 3.0817 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 | | 0.924640 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.097998 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.079075 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082712 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105694 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.130100 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108856 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.062711 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.081455 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065317 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.062935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190235 Printed all double excitations greater than 0.061731 ******************************************************************************* -------------------------- 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 0.1387267817 3.7749477559 2 0.2388170210 6.4985417152 3 0.2879057357 7.8343135891 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.620910240191582 @@ 3 2 -7.520820000815062 @@ 3 3 -7.471731286197497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4872 % Double Excitation Contribution (+/-): 0.0111 % / 1.5017 % ||T1||/||T2|| : 8.0687 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 | | -0.592250 | | 3 1 | 2 2 | 26 | | 0.661064 | | 3 1 | 3 2 | 27 | | 0.258210 | | 3 1 | 4 2 | 28 | | -0.325367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027916 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029413 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033659 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029494 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027338 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029314 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032374 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7326 % Double Excitation Contribution (+/-): 0.0080 % / 2.2594 % ||T1||/||T2|| : 6.5652 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 | | 0.779978 | | 3 1 | 2 2 | 26 | | 0.482378 | | 3 1 | 4 2 | 28 | | -0.320190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.043920 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032013 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038293 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045035 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054574 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.047737 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.033778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7429 % Double Excitation Contribution (+/-): 0.0079 % / 2.2492 % ||T1||/||T2|| : 6.5806 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 | | -0.330848 | | 3 1 | 3 2 | 27 | | 0.910550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.050321 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.033306 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042198 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046842 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054529 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050040 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.030048 ******************************************************************************* -------------------------- 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 0.2912616792 7.9256334573 2 0.5090724514 13.8525660659 3 0.5585303086 15.1983828191 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.468375342686100 @@ 4 2 -7.250564570444720 @@ 4 3 -7.201106713289898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5275 % Double Excitation Contribution : 9.4725 % ||T1||/||T2|| : 3.0914 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 | | 0.938967 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.101647 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.074809 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084881 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.104511 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.119848 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.103785 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.066822 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.073278 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.063823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.190292 Printed all double excitations greater than 0.061555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3734 % Double Excitation Contribution : 72.6266 % ||T1||/||T2|| : 0.6139 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 | | 0.113375 | | 4 1 | 2 2 | 13 | | 0.316024 | | 4 1 | 3 2 | 14 | | 0.389434 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.238219 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.174778 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.238219 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.339849 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.187439 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.229930 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.187439 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.174779 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.229931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8547 Printed all single excitations greater than 0.104639 Printed all double excitations greater than 0.170442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2978 % Double Excitation Contribution : 24.7022 % ||T1||/||T2|| : 1.7459 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 | | 0.859176 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.114413 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144495 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144497 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.145329 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.108419 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.101990 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.111171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.173549 Printed all double excitations greater than 0.099403 ******************************************************************************* -------------------------- 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 0.2912759505 7.9260217990 2 0.5460964006 14.8600389718 3 0.5682943693 15.4640764285 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.468361071390671 @@ 4 2 -7.213540621271307 @@ 4 3 -7.191342652506027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6529 % Double Excitation Contribution (+/-): 0.0076 % / 2.3396 % ||T1||/||T2|| : 6.4502 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 | | 0.974712 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.052116 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.038324 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043718 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053136 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061978 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.053714 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.034667 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.037774 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030743 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.033233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7838 % Double Excitation Contribution (+/-): 0.0090 % / 2.2072 % ||T1||/||T2|| : 6.6424 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 | | -0.800871 | | 4 1 | 3 2 | 14 | | -0.549781 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.041142 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.034136 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.042170 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.046392 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.039587 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.031560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5774 % Double Excitation Contribution (+/-): 0.0080 % / 2.4145 % ||T1||/||T2|| : 6.3465 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 | | -0.561021 | | 4 1 | 3 2 | 14 | | 0.808008 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.033700 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.042607 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.035653 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.041852 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.050453 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.043974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031129 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 : -7.7596370218485120 Iter. 1: Coupled cluster CC3 energy : -7.7599314678589817 Iter. 2: Coupled cluster CC3 energy : -7.7599858926205458 Iter. 3: Coupled cluster CC3 energy : -7.7600072510798244 Iter. 4: Coupled cluster CC3 energy : -7.7600092505874390 Iter. 5: Coupled cluster CC3 energy : -7.7600079528631269 Iter. 6: Coupled cluster CC3 energy : -7.7600077753091750 Iter. 7: Coupled cluster CC3 energy : -7.7600080152253073 Iter. 8: Coupled cluster CC3 energy : -7.7600080730276924 Iter. 9: Coupled cluster CC3 energy : -7.7600080781614551 CC3 energy converged to within 0.10D-07 is -7.760008078161 Final 2-norm of the CC vector function: 8.34349393D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6797664880 Total RSTAR energy: -7.7596370218 Total CC3 energy: -7.7600080782 +--------------------------------------------+ ! 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= 0.232433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1154998063 3.1429096058 2 0.2192627753 5.9664436227 3 0.2318234055 6.3082357566 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.644508271846853 @@ 1 2 -7.540745302821159 @@ 1 3 -7.528184672637247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2999 % Double Excitation Contribution : 8.7001 % ||T1||/||T2|| : 3.2395 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 | | 0.765606 | | 1 1 | 3 2 | 47 | | -0.507790 | | 1 1 | 6 2 | 50 | | 0.210509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079475 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115630 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083970 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097527 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.073779 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.063104 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191102 Printed all double excitations greater than 0.058992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2428 % Double Excitation Contribution : 9.7572 % ||T1||/||T2|| : 3.0412 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 | | -0.217736 | | 1 1 | 2 2 | 46 | | 0.827161 | | 1 1 | 3 2 | 47 | | -0.281193 | | 1 1 | 6 2 | 50 | | 0.216920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.112452 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.069170 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107283 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.122292 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100989 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.069584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.189992 Printed all double excitations greater than 0.062473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5874 % Double Excitation Contribution : 8.4126 % ||T1||/||T2|| : 3.2995 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 | | 0.523048 | | 1 1 | 2 2 | 46 | | 0.371500 | | 1 1 | 3 2 | 47 | | 0.641479 | | 1 1 | 7 2 | 51 | | 0.233745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.061260 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.061574 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.066086 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.084053 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.066655 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.071140 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.096308 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.067162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191403 Printed all double excitations greater than 0.058009 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= 0.231823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115500 3.142912 2 0.219263 5.966445 3 0.231823 6.308237 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 -7.528184620087135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2999 % Double Excitation Contribution : 8.7001 % ||T1||/||T2|| : 3.2395 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 | | 0.765606 | | 1 1 | 3 2 | 47 | | -0.507790 | | 1 1 | 6 2 | 50 | | 0.210509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079475 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115630 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083970 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097527 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.073779 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.063104 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191102 Printed all double excitations greater than 0.058992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2428 % Double Excitation Contribution : 9.7572 % ||T1||/||T2|| : 3.0412 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 | | -0.217737 | | 1 1 | 2 2 | 46 | | 0.827161 | | 1 1 | 3 2 | 47 | | -0.281194 | | 1 1 | 6 2 | 50 | | 0.216920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.112452 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.069170 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107283 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.122292 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100989 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.069584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.189992 Printed all double excitations greater than 0.062473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5874 % Double Excitation Contribution : 8.4126 % ||T1||/||T2|| : 3.2995 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 | | 0.523047 | | 1 1 | 2 2 | 46 | | 0.371500 | | 1 1 | 3 2 | 47 | | 0.641479 | | 1 1 | 7 2 | 51 | | 0.233745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.061260 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.061574 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.066086 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.084053 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.066655 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.071140 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.096308 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.067162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191403 Printed all double excitations greater than 0.058009 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= 0.219263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115501 3.142952 2 0.219264 5.966481 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.540743935986571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2999 % Double Excitation Contribution : 8.7001 % ||T1||/||T2|| : 3.2395 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 | | 0.765606 | | 1 1 | 3 2 | 47 | | -0.507791 | | 1 1 | 6 2 | 50 | | 0.210509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079475 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115630 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083970 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097527 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.073779 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.063104 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191102 Printed all double excitations greater than 0.058992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2428 % Double Excitation Contribution : 9.7572 % ||T1||/||T2|| : 3.0412 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 | | -0.217738 | | 1 1 | 2 2 | 46 | | 0.827161 | | 1 1 | 3 2 | 47 | | -0.281193 | | 1 1 | 6 2 | 50 | | 0.216920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.112453 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.069170 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107283 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.122292 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100989 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.069584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.189992 Printed all double excitations greater than 0.062473 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115516 3.143359 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.644491757632119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3065 % Double Excitation Contribution : 8.6935 % ||T1||/||T2|| : 3.2408 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 | | 0.765638 | | 1 1 | 3 2 | 47 | | -0.507800 | | 1 1 | 6 2 | 50 | | 0.210531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079424 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115569 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083933 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097493 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.073762 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.063082 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191109 Printed all double excitations greater than 0.058969 -------------------------- 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= 0.228481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1016136776 2.7650488226 2 0.2045728263 5.5667097747 3 0.2279272684 6.2022164734 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.658394400546667 @@ 1 2 -7.555435251887179 @@ 1 3 -7.532080809722412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8366 % Double Excitation Contribution (+/-): 0.0156 % / 1.1478 % ||T1||/||T2|| : 9.2171 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 | | 0.756842 | | 1 1 | 3 2 | 47 | | -0.529736 | | 1 1 | 6 2 | 50 | | 0.203936 | | 1 1 | 7 2 | 51 | | -0.223540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023516 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036020 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033086 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021728 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034067 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.023374 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.023496 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0633 % Double Excitation Contribution (+/-): 0.0068 % / 1.9299 % ||T1||/||T2|| : 7.1157 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 | | 0.833278 | | 1 1 | 4 2 | 48 | | -0.321986 | | 1 1 | 7 2 | 51 | | 0.299132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.050926 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.042913 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.033954 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044758 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.044559 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032654 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.198054 Printed all double excitations greater than 0.027833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5997 % Double Excitation Contribution (+/-): 0.0097 % / 2.3906 % ||T1||/||T2|| : 6.3766 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 | | 0.616480 | | 1 1 | 3 2 | 47 | | 0.685680 | | 1 1 | 6 2 | 50 | | -0.245788 | | 1 1 | 7 2 | 51 | | 0.223638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.066618 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036225 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.055201 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.040618 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.038033 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.032557 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.034410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.030986 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= 0.227927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101614 2.765048 2 0.204573 5.566710 3 0.227927 6.202216 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 -7.532080810831981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8366 % Double Excitation Contribution (+/-): 0.0156 % / 1.1478 % ||T1||/||T2|| : 9.2171 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 | | 0.756842 | | 1 1 | 3 2 | 47 | | -0.529736 | | 1 1 | 6 2 | 50 | | 0.203936 | | 1 1 | 7 2 | 51 | | -0.223540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023516 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036020 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033086 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021728 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034067 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.023374 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.023496 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0633 % Double Excitation Contribution (+/-): 0.0068 % / 1.9299 % ||T1||/||T2|| : 7.1157 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 | | 0.833278 | | 1 1 | 4 2 | 48 | | -0.321986 | | 1 1 | 7 2 | 51 | | 0.299132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.050926 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.042913 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.033954 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044758 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.044559 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032654 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.198054 Printed all double excitations greater than 0.027833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5997 % Double Excitation Contribution (+/-): 0.0097 % / 2.3906 % ||T1||/||T2|| : 6.3766 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 | | 0.616480 | | 1 1 | 3 2 | 47 | | 0.685680 | | 1 1 | 6 2 | 50 | | -0.245788 | | 1 1 | 7 2 | 51 | | 0.223638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.066618 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036225 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.055201 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.040618 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.038033 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.032557 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.034410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.030986 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= 0.204573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101613 2.765026 2 0.204573 5.566717 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 -7.555434999742362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8366 % Double Excitation Contribution (+/-): 0.0156 % / 1.1478 % ||T1||/||T2|| : 9.2171 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 | | 0.756842 | | 1 1 | 3 2 | 47 | | -0.529736 | | 1 1 | 6 2 | 50 | | 0.203936 | | 1 1 | 7 2 | 51 | | -0.223540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023516 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036020 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033086 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021728 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034067 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.023374 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.023496 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0633 % Double Excitation Contribution (+/-): 0.0068 % / 1.9299 % ||T1||/||T2|| : 7.1157 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 | | 0.833278 | | 1 1 | 4 2 | 48 | | -0.321987 | | 1 1 | 7 2 | 51 | | 0.299133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.050926 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.042913 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.033954 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044758 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.044559 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032654 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.198054 Printed all double excitations greater than 0.027833 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101609 2.764934 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.658398621742159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8366 % Double Excitation Contribution (+/-): 0.0156 % / 1.1478 % ||T1||/||T2|| : 9.2171 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 | | 0.756842 | | 1 1 | 3 2 | 47 | | -0.529736 | | 1 1 | 6 2 | 50 | | 0.203936 | | 1 1 | 7 2 | 51 | | -0.223540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023516 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036020 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033086 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021728 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034067 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.023374 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.023496 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021572 ******************************************************************************* -------------------------- 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= 0.295137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1608892824 4.3780200773 2 0.2456351711 6.6840730163 3 0.2944779335 8.0131521912 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.599118795811050 @@ 2 2 -7.514372907060713 @@ 2 3 -7.465530144612146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0826 % Double Excitation Contribution : 9.9174 % ||T1||/||T2|| : 3.0138 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 | | 0.673841 | | 2 1 | 2 2 | 26 | | -0.608452 | | 2 1 | 4 2 | 28 | | 0.214213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077802 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073833 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063805 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7167 % Double Excitation Contribution : 9.2833 % ||T1||/||T2|| : 3.1260 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 | | 0.661911 | | 2 1 | 2 2 | 26 | | 0.615319 | | 2 1 | 4 2 | 28 | | -0.290954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074246 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077681 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069200 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063149 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065731 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076522 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190491 Printed all double excitations greater than 0.060937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1527 % Double Excitation Contribution : 9.8473 % ||T1||/||T2|| : 3.0257 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 | | 0.922713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.100841 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.080572 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085158 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107286 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.132560 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.110201 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.063736 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082594 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065857 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.063499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189898 Printed all double excitations greater than 0.062761 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= 0.294478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160889 4.378022 2 0.245635 6.684075 3 0.294478 8.013154 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 -7.465530074286129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0826 % Double Excitation Contribution : 9.9174 % ||T1||/||T2|| : 3.0138 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 | | 0.673841 | | 2 1 | 2 2 | 26 | | -0.608452 | | 2 1 | 4 2 | 28 | | 0.214213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077802 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073833 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063805 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7167 % Double Excitation Contribution : 9.2833 % ||T1||/||T2|| : 3.1260 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 | | 0.661911 | | 2 1 | 2 2 | 26 | | 0.615319 | | 2 1 | 4 2 | 28 | | -0.290955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074246 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077681 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069200 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063149 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065731 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076522 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190491 Printed all double excitations greater than 0.060937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1527 % Double Excitation Contribution : 9.8473 % ||T1||/||T2|| : 3.0257 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 | | 0.922713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.100841 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.080572 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085158 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107286 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.132560 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.110201 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.063736 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082594 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065857 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.063499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189898 Printed all double excitations greater than 0.062761 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= 0.245635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160896 4.378194 2 0.245640 6.684218 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.514367587619234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0826 % Double Excitation Contribution : 9.9174 % ||T1||/||T2|| : 3.0138 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 | | 0.673845 | | 2 1 | 2 2 | 26 | | -0.608448 | | 2 1 | 4 2 | 28 | | 0.214211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077803 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073834 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063804 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7167 % Double Excitation Contribution : 9.2833 % ||T1||/||T2|| : 3.1260 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 | | 0.661907 | | 2 1 | 2 2 | 26 | | 0.615323 | | 2 1 | 4 2 | 28 | | -0.290956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074245 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077680 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069201 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063150 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065732 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076523 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190491 Printed all double excitations greater than 0.060937 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160907 4.378495 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.599101334715710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0894 % Double Excitation Contribution : 9.9106 % ||T1||/||T2|| : 3.0150 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 | | 0.673876 | | 2 1 | 2 2 | 26 | | -0.608469 | | 2 1 | 4 2 | 28 | | 0.214217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079987 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066914 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077772 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088094 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073819 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076385 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063771 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070715 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189831 Printed all double excitations greater than 0.062962 ******************************************************************************* -------------------------- 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= 0.287906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1383978997 3.7659984228 2 0.2382556050 6.4832648069 3 0.2873563099 7.8193629526 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.621610178452096 @@ 2 2 -7.521752473197353 @@ 2 3 -7.472651768308852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4187 % Double Excitation Contribution (+/-): 0.0116 % / 1.5697 % ||T1||/||T2|| : 7.8892 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 | | -0.592744 | | 2 1 | 2 2 | 26 | | 0.660578 | | 2 1 | 3 2 | 27 | | 0.258019 | | 2 1 | 4 2 | 28 | | -0.324694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6462 % Double Excitation Contribution (+/-): 0.0085 % / 2.3453 % ||T1||/||T2|| : 6.4409 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 | | 0.778756 | | 2 1 | 2 2 | 26 | | 0.483472 | | 2 1 | 4 2 | 28 | | -0.320307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6528 % Double Excitation Contribution (+/-): 0.0084 % / 2.3388 % ||T1||/||T2|| : 6.4501 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 | | -0.329882 | | 2 1 | 3 2 | 27 | | 0.910417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.051895 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.034012 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.043534 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.047643 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.055753 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050756 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030641 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= 0.287356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138398 3.765998 2 0.238256 6.483265 3 0.287356 7.819363 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 -7.472651766479386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4187 % Double Excitation Contribution (+/-): 0.0116 % / 1.5697 % ||T1||/||T2|| : 7.8892 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 | | -0.592744 | | 2 1 | 2 2 | 26 | | 0.660578 | | 2 1 | 3 2 | 27 | | 0.258019 | | 2 1 | 4 2 | 28 | | -0.324694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6462 % Double Excitation Contribution (+/-): 0.0085 % / 2.3453 % ||T1||/||T2|| : 6.4409 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 | | 0.778756 | | 2 1 | 2 2 | 26 | | 0.483472 | | 2 1 | 4 2 | 28 | | -0.320307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6528 % Double Excitation Contribution (+/-): 0.0084 % / 2.3388 % ||T1||/||T2|| : 6.4501 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 | | -0.329882 | | 2 1 | 3 2 | 27 | | 0.910417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.051895 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.034012 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.043534 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.047643 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.055753 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050756 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030641 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= 0.238256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138398 3.766002 2 0.238256 6.483273 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.521752158246731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4187 % Double Excitation Contribution (+/-): 0.0116 % / 1.5697 % ||T1||/||T2|| : 7.8892 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 | | -0.592745 | | 2 1 | 2 2 | 26 | | 0.660577 | | 2 1 | 3 2 | 27 | | 0.258019 | | 2 1 | 4 2 | 28 | | -0.324694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6462 % Double Excitation Contribution (+/-): 0.0085 % / 2.3453 % ||T1||/||T2|| : 6.4409 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 | | 0.778756 | | 2 1 | 2 2 | 26 | | 0.483472 | | 2 1 | 4 2 | 28 | | -0.320307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138398 3.766011 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.621609700600978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4187 % Double Excitation Contribution (+/-): 0.0116 % / 1.5697 % ||T1||/||T2|| : 7.8892 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 | | -0.592745 | | 2 1 | 2 2 | 26 | | 0.660577 | | 2 1 | 3 2 | 27 | | 0.258019 | | 2 1 | 4 2 | 28 | | -0.324694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025150 ******************************************************************************* -------------------------- 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= 0.295137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1608892824 4.3780200773 2 0.2456351711 6.6840730163 3 0.2944779335 8.0131521912 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.599118795811050 @@ 3 2 -7.514372907060713 @@ 3 3 -7.465530144612134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0826 % Double Excitation Contribution : 9.9174 % ||T1||/||T2|| : 3.0138 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 | | 0.673841 | | 3 1 | 2 2 | 26 | | -0.608452 | | 3 1 | 4 2 | 28 | | 0.214213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077802 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073833 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063805 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7167 % Double Excitation Contribution : 9.2833 % ||T1||/||T2|| : 3.1260 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 | | 0.661911 | | 3 1 | 2 2 | 26 | | 0.615319 | | 3 1 | 4 2 | 28 | | -0.290954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074246 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077681 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069200 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063149 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065731 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076522 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190491 Printed all double excitations greater than 0.060937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1527 % Double Excitation Contribution : 9.8473 % ||T1||/||T2|| : 3.0257 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 | | 0.922713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.100841 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.080572 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085158 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107286 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.132560 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.110201 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.063736 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082594 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065857 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.063499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189898 Printed all double excitations greater than 0.062761 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= 0.294478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160889 4.378022 2 0.245635 6.684075 3 0.294478 8.013154 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 -7.465530074286114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0826 % Double Excitation Contribution : 9.9174 % ||T1||/||T2|| : 3.0138 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 | | 0.673841 | | 3 1 | 2 2 | 26 | | -0.608452 | | 3 1 | 4 2 | 28 | | 0.214213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077802 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073833 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063805 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7167 % Double Excitation Contribution : 9.2833 % ||T1||/||T2|| : 3.1260 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 | | 0.661911 | | 3 1 | 2 2 | 26 | | 0.615319 | | 3 1 | 4 2 | 28 | | -0.290955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074246 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077681 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069200 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063149 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065731 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076522 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190491 Printed all double excitations greater than 0.060937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1527 % Double Excitation Contribution : 9.8473 % ||T1||/||T2|| : 3.0257 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 | | 0.922713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.100841 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.080572 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085158 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107286 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.132560 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.110201 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.063736 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082594 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065857 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.063499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189898 Printed all double excitations greater than 0.062761 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= 0.245635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160896 4.378194 2 0.245640 6.684218 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.514367587619233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0826 % Double Excitation Contribution : 9.9174 % ||T1||/||T2|| : 3.0138 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 | | 0.673845 | | 3 1 | 2 2 | 26 | | -0.608448 | | 3 1 | 4 2 | 28 | | 0.214211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077803 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073834 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063804 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7167 % Double Excitation Contribution : 9.2833 % ||T1||/||T2|| : 3.1260 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 | | 0.661907 | | 3 1 | 2 2 | 26 | | 0.615323 | | 3 1 | 4 2 | 28 | | -0.290956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074245 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077680 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069201 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063150 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065732 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076523 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190491 Printed all double excitations greater than 0.060937 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160907 4.378495 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.599101334715709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0894 % Double Excitation Contribution : 9.9106 % ||T1||/||T2|| : 3.0150 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 | | 0.673876 | | 3 1 | 2 2 | 26 | | -0.608469 | | 3 1 | 4 2 | 28 | | 0.214217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079987 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066914 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077772 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088094 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073819 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076385 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063771 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070715 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189831 Printed all double excitations greater than 0.062962 ******************************************************************************* -------------------------- 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= 0.287906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1383978997 3.7659984228 2 0.2382556050 6.4832648069 3 0.2873563099 7.8193629526 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.621610178452098 @@ 3 2 -7.521752473197354 @@ 3 3 -7.472651768308842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4187 % Double Excitation Contribution (+/-): 0.0116 % / 1.5697 % ||T1||/||T2|| : 7.8892 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 | | -0.592744 | | 3 1 | 2 2 | 26 | | 0.660578 | | 3 1 | 3 2 | 27 | | 0.258019 | | 3 1 | 4 2 | 28 | | -0.324694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6462 % Double Excitation Contribution (+/-): 0.0085 % / 2.3453 % ||T1||/||T2|| : 6.4409 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 | | 0.778756 | | 3 1 | 2 2 | 26 | | 0.483472 | | 3 1 | 4 2 | 28 | | -0.320307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6528 % Double Excitation Contribution (+/-): 0.0084 % / 2.3388 % ||T1||/||T2|| : 6.4501 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 | | -0.329882 | | 3 1 | 3 2 | 27 | | 0.910417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.051895 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.034012 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.043534 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.047643 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.055753 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050756 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030641 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= 0.287356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138398 3.765998 2 0.238256 6.483265 3 0.287356 7.819363 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 -7.472651766479377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4187 % Double Excitation Contribution (+/-): 0.0116 % / 1.5697 % ||T1||/||T2|| : 7.8892 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 | | -0.592744 | | 3 1 | 2 2 | 26 | | 0.660578 | | 3 1 | 3 2 | 27 | | 0.258019 | | 3 1 | 4 2 | 28 | | -0.324694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6462 % Double Excitation Contribution (+/-): 0.0085 % / 2.3453 % ||T1||/||T2|| : 6.4409 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 | | 0.778756 | | 3 1 | 2 2 | 26 | | 0.483472 | | 3 1 | 4 2 | 28 | | -0.320307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6528 % Double Excitation Contribution (+/-): 0.0084 % / 2.3388 % ||T1||/||T2|| : 6.4501 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 | | -0.329882 | | 3 1 | 3 2 | 27 | | 0.910417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.051895 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.034012 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.043534 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.047643 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.055753 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050756 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030641 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= 0.238256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138398 3.766002 2 0.238256 6.483273 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.521752158246731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4187 % Double Excitation Contribution (+/-): 0.0116 % / 1.5697 % ||T1||/||T2|| : 7.8892 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 | | -0.592745 | | 3 1 | 2 2 | 26 | | 0.660577 | | 3 1 | 3 2 | 27 | | 0.258019 | | 3 1 | 4 2 | 28 | | -0.324694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6462 % Double Excitation Contribution (+/-): 0.0085 % / 2.3453 % ||T1||/||T2|| : 6.4409 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 | | 0.778756 | | 3 1 | 2 2 | 26 | | 0.483472 | | 3 1 | 4 2 | 28 | | -0.320307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138398 3.766011 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.621609700600978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4187 % Double Excitation Contribution (+/-): 0.0116 % / 1.5697 % ||T1||/||T2|| : 7.8892 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 | | -0.592745 | | 3 1 | 2 2 | 26 | | 0.660577 | | 3 1 | 3 2 | 27 | | 0.258019 | | 3 1 | 4 2 | 28 | | -0.324694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025150 ******************************************************************************* -------------------------- 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= 0.558530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2905908964 7.9073805301 2 0.4994346278 13.5903075454 3 0.5558687463 15.1259580248 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.469417181750909 @@ 4 2 -7.260573450338899 @@ 4 3 -7.204139331902657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1817 % Double Excitation Contribution : 9.8183 % ||T1||/||T2|| : 3.0307 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 | | 0.937108 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.104440 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.076264 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.087240 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106072 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.122212 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105101 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.067863 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.074326 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.064403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189928 Printed all double excitations greater than 0.062668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9288 % Double Excitation Contribution : 80.0712 % ||T1||/||T2|| : 0.4989 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 | | 0.103063 | | 4 1 | 2 2 | 13 | | 0.260812 | | 4 1 | 3 2 | 14 | | 0.335647 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.255748 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.187071 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.255748 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.360564 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.194383 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.241629 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.194383 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.187071 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.241629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8453 Printed all single excitations greater than 0.089283 Printed all double excitations greater than 0.178965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4207 % Double Excitation Contribution : 23.5793 % ||T1||/||T2|| : 1.8003 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 | | 0.844880 | | 4 1 | 3 2 | 14 | | 0.186880 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.118358 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144751 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144751 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.133139 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.109850 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.101798 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.111273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.174838 Printed all double excitations greater than 0.097117 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= 0.555869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290591 7.907389 2 0.499440 13.590456 3 0.555870 15.125996 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.204137950538537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1817 % Double Excitation Contribution : 9.8183 % ||T1||/||T2|| : 3.0307 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 | | 0.937108 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.104440 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.076264 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.087240 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106072 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.122212 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105101 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.067863 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.074326 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.064403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189928 Printed all double excitations greater than 0.062668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9312 % Double Excitation Contribution : 80.0688 % ||T1||/||T2|| : 0.4989 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 | | 0.103066 | | 4 1 | 2 2 | 13 | | 0.260847 | | 4 1 | 3 2 | 14 | | 0.335654 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.255742 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.187067 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.255742 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.360559 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.194380 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.241627 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.194380 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.187067 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.241627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8453 Printed all single excitations greater than 0.089289 Printed all double excitations greater than 0.178962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4183 % Double Excitation Contribution : 23.5817 % ||T1||/||T2|| : 1.8002 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 | | 0.844870 | | 4 1 | 3 2 | 14 | | 0.186867 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.118365 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144761 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144761 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.133153 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.109850 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.101797 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.111273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.174835 Printed all double excitations greater than 0.097122 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= 0.499440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290598 7.907569 2 0.499554 13.593547 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= 0.499554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290598 7.907569 2 0.499553 13.593541 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.260454612897233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1819 % Double Excitation Contribution : 9.8181 % ||T1||/||T2|| : 3.0307 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 | | 0.937110 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.104443 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.076265 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.087243 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106074 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.122214 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105102 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.067865 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.074327 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.064404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189928 Printed all double excitations greater than 0.062668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9953 % Double Excitation Contribution : 80.0047 % ||T1||/||T2|| : 0.4999 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 | | 0.103161 | | 4 1 | 2 2 | 13 | | 0.261291 | | 4 1 | 3 2 | 14 | | 0.336212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.255558 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.186955 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.255558 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.360346 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.194346 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.241521 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.194346 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.186955 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.241521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8453 Printed all single excitations greater than 0.089432 Printed all double excitations greater than 0.178891 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290622 7.908226 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.469386104158405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1942 % Double Excitation Contribution : 9.8058 % ||T1||/||T2|| : 3.0328 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 | | 0.937175 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.104322 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.076200 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.087152 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.105995 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.122138 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105062 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.067830 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.074308 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.064395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189941 Printed all double excitations greater than 0.062628 ******************************************************************************* -------------------------- 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= 0.568294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2906911877 7.9101095941 2 0.5455657015 14.8455979144 3 0.5676752114 15.4472282838 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.469316890491242 @@ 4 2 -7.214442376695592 @@ 4 3 -7.192332866764787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5589 % Double Excitation Contribution (+/-): 0.0081 % / 2.4331 % ||T1||/||T2|| : 6.3217 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 | | 0.974267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.053782 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.039194 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.045116 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054139 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.063360 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054520 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035314 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038402 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.033606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6862 % Double Excitation Contribution (+/-): 0.0096 % / 2.3043 % ||T1||/||T2|| : 6.4975 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 | | -0.801101 | | 4 1 | 3 2 | 14 | | -0.548768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.042478 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.030442 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.035239 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.042993 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.047457 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.040221 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4524 % Double Excitation Contribution (+/-): 0.0085 % / 2.5390 % ||T1||/||T2|| : 6.1849 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 | | -0.559372 | | 4 1 | 3 2 | 14 | | 0.808344 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034281 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.043901 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.036713 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.042607 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.051619 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.044615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197436 Printed all double excitations greater than 0.031922 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= 0.567675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290691 7.910110 2 0.545566 14.845598 3 0.567675 15.447228 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 -7.192332861790495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5589 % Double Excitation Contribution (+/-): 0.0081 % / 2.4331 % ||T1||/||T2|| : 6.3217 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 | | 0.974267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.053782 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.039194 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.045116 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054139 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.063360 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054520 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035314 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038402 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.033606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6862 % Double Excitation Contribution (+/-): 0.0096 % / 2.3043 % ||T1||/||T2|| : 6.4975 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 | | -0.801101 | | 4 1 | 3 2 | 14 | | -0.548768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.042478 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.030442 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.035239 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.042993 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.047457 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.040221 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4524 % Double Excitation Contribution (+/-): 0.0085 % / 2.5390 % ||T1||/||T2|| : 6.1849 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 | | -0.559372 | | 4 1 | 3 2 | 14 | | 0.808344 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034281 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.043901 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.036713 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.042607 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.051619 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.044615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197436 Printed all double excitations greater than 0.031922 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= 0.545566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290691 7.910110 2 0.545566 14.845600 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 -7.214442318227385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5589 % Double Excitation Contribution (+/-): 0.0081 % / 2.4331 % ||T1||/||T2|| : 6.3217 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 | | 0.974267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.053782 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.039194 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.045116 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054139 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.063360 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054520 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035314 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038402 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.033606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6862 % Double Excitation Contribution (+/-): 0.0096 % / 2.3043 % ||T1||/||T2|| : 6.4975 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 | | -0.801101 | | 4 1 | 3 2 | 14 | | -0.548768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.042478 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.030442 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.035239 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.042993 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.047457 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.040221 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030423 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290713 7.910714 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.469294684259495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5622 % Double Excitation Contribution (+/-): 0.0080 % / 2.4298 % ||T1||/||T2|| : 6.3261 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 | | 0.974285 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.053713 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.039152 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.045065 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054091 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.063313 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054496 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035299 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038394 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.033608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031227 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.6797664880 Total MP2 energy: -7.7465507497 Total CC2 energy: -7.7466992576 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1234027 | 3.35796 | 27083.763 | 96.70 | | ^1A1 | 2 | 0.2265071 | 6.16357 | 49712.571 | 95.25 | | ^1A1 | 3 | 0.2372266 | 6.45526 | 52065.212 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1030711 | 2.80471 | 22621.498 | 99.52 | | ^3A1 | 2 | 0.2091889 | 5.69232 | 45911.648 | 99.20 | | ^3A1 | 3 | 0.2329713 | 6.33947 | 51131.298 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1696804 | 4.61724 | 37240.534 | 95.63 | | ^1B1 | 2 | 0.2514930 | 6.84347 | 55196.344 | 95.29 | | ^1B1 | 3 | 0.3033702 | 8.25512 | 66582.062 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1423262 | 3.87289 | 31237.000 | 99.50 | | ^3B1 | 2 | 0.2432926 | 6.62033 | 53396.557 | 98.83 | | ^3B1 | 3 | 0.2950406 | 8.02846 | 64753.934 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1696804 | 4.61724 | 37240.534 | 95.63 | | ^1B2 | 2 | 0.2514930 | 6.84347 | 55196.344 | 95.29 | | ^1B2 | 3 | 0.3033702 | 8.25512 | 66582.062 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1423262 | 3.87289 | 31237.000 | 99.50 | | ^3B2 | 2 | 0.2432926 | 6.62033 | 53396.557 | 98.83 | | ^3B2 | 3 | 0.2950406 | 8.02846 | 64753.934 | 99.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2982416 | 8.11557 | 65456.474 | 95.27 | | ^1A2 | 2 | 0.5537993 | 15.06964 | 121544.887 | 94.90 | | ^1A2 | 3 | 0.5783882 | 15.73874 | 126941.537 | 95.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2992273 | 8.14239 | 65672.801 | 99.05 | | ^3A2 | 2 | 0.5536572 | 15.06578 | 121513.707 | 99.15 | | ^3A2 | 3 | 0.5775706 | 15.71650 | 126762.089 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6232965521 2 ^1A1 -7.5201921161 3 ^1A1 -7.5094726933 1 ^3A1 -7.6436281260 2 ^3A1 -7.5375103939 3 ^3A1 -7.5137279199 1 ^1B1 -7.5770188970 2 ^1B1 -7.4952062079 3 ^1B1 -7.4433290599 1 ^3B1 -7.6043730122 2 ^3B1 -7.5034066399 3 ^3B1 -7.4516586212 1 ^1B2 -7.5770188970 2 ^1B2 -7.4952062079 3 ^1B2 -7.4433290599 1 ^3B2 -7.6043730122 2 ^3B2 -7.5034066399 3 ^3B2 -7.4516586212 1 ^1A2 -7.4484576162 2 ^1A2 -7.1929000012 3 ^1A2 -7.1683110522 1 ^3A2 -7.4474719567 2 ^3A2 -7.1930420645 3 ^3A2 -7.1691286759 Total SCF energy: -7.6797664880 Total RSTAR energy: -7.7466992576 Total CCSD energy: -7.7596370218 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1162345 | 3.16290 | 25510.522 | 91.70 | | ^1A1 | 2 | 0.2199778 | 5.98590 | 48279.543 | 90.56 | | ^1A1 | 3 | 0.2324334 | 6.32483 | 51013.226 | 91.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1017011 | 2.76743 | 22320.808 | 98.88 | | ^3A1 | 2 | 0.2050246 | 5.57900 | 44997.694 | 98.14 | | ^3A1 | 3 | 0.2284811 | 6.21729 | 50145.804 | 97.69 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1616301 | 4.39818 | 35473.705 | 90.46 | | ^1B1 | 2 | 0.2462666 | 6.70125 | 54049.269 | 91.05 | | ^1B1 | 3 | 0.2951372 | 8.03109 | 64775.129 | 90.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1387268 | 3.77495 | 30447.009 | 98.49 | | ^3B1 | 2 | 0.2388170 | 6.49854 | 52414.277 | 97.73 | | ^3B1 | 3 | 0.2879057 | 7.83431 | 63188.005 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1616301 | 4.39818 | 35473.705 | 90.46 | | ^1B2 | 2 | 0.2462666 | 6.70125 | 54049.269 | 91.05 | | ^1B2 | 3 | 0.2951372 | 8.03109 | 64775.129 | 90.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1387268 | 3.77495 | 30447.009 | 98.49 | | ^3B2 | 2 | 0.2388170 | 6.49854 | 52414.277 | 97.73 | | ^3B2 | 3 | 0.2879057 | 7.83431 | 63188.005 | 97.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2912617 | 7.92563 | 63924.549 | 90.53 | | ^1A2 | 2 | 0.5090725 | 13.85257 | 111728.488 | 27.37 | | ^1A2 | 3 | 0.5585303 | 15.19838 | 122583.232 | 75.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2912760 | 7.92602 | 63927.681 | 97.65 | | ^3A2 | 2 | 0.5460964 | 14.86004 | 119854.305 | 97.78 | | ^3A2 | 3 | 0.5682944 | 15.46408 | 124726.196 | 97.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6434025320 2 ^1A1 -7.5396592354 3 ^1A1 -7.5272036596 1 ^3A1 -7.6579359355 2 ^3A1 -7.5546124418 3 ^3A1 -7.5311559253 1 ^1B1 -7.5980069295 2 ^1B1 -7.5133704283 3 ^1B1 -7.4644998175 1 ^3B1 -7.6209102402 2 ^3B1 -7.5208200008 3 ^3B1 -7.4717312862 1 ^1B2 -7.5980069295 2 ^1B2 -7.5133704283 3 ^1B2 -7.4644998175 1 ^3B2 -7.6209102402 2 ^3B2 -7.5208200008 3 ^3B2 -7.4717312862 1 ^1A2 -7.4683753427 2 ^1A2 -7.2505645704 3 ^1A2 -7.2011067133 1 ^3A2 -7.4683610714 2 ^3A2 -7.2135406213 3 ^3A2 -7.1913426525 Total SCF energy: -7.6797664880 Total RSTAR energy: -7.7596370218 Total CC3 energy: -7.7600080782 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1155163 | 3.14336 | 25352.902 | 91.31 | | ^1A1 | 2 | 0.2192641 | 5.96648 | 48122.916 | 90.24 | | ^1A1 | 3 | 0.2318235 | 6.30824 | 50879.368 | 91.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1016095 | 2.76493 | 22300.698 | 98.84 | | ^3A1 | 2 | 0.2045731 | 5.56672 | 44898.601 | 98.06 | | ^3A1 | 3 | 0.2279273 | 6.20222 | 50024.253 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1609067 | 4.37850 | 35314.948 | 90.09 | | ^1B1 | 2 | 0.2456405 | 6.68422 | 53911.856 | 90.72 | | ^1B1 | 3 | 0.2944780 | 8.01315 | 64630.451 | 90.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1383984 | 3.76601 | 30374.933 | 98.42 | | ^3B1 | 2 | 0.2382559 | 6.48327 | 52291.130 | 97.65 | | ^3B1 | 3 | 0.2873563 | 7.81936 | 63067.420 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1609067 | 4.37850 | 35314.948 | 90.09 | | ^1B2 | 2 | 0.2456405 | 6.68422 | 53911.856 | 90.72 | | ^1B2 | 3 | 0.2944780 | 8.01315 | 64630.451 | 90.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1383984 | 3.76601 | 30374.933 | 98.42 | | ^3B2 | 2 | 0.2382559 | 6.48327 | 52291.130 | 97.65 | | ^3B2 | 3 | 0.2873563 | 7.81936 | 63067.420 | 97.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2906220 | 7.90823 | 63784.150 | 90.19 | | ^1A2 | 2 | 0.4995535 | 13.59354 | 109639.312 | 20.00 | | ^1A2 | 3 | 0.5558701 | 15.12600 | 121999.390 | 76.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2907134 | 7.91071 | 63804.214 | 97.56 | | ^3A2 | 2 | 0.5455658 | 14.84560 | 119737.843 | 97.69 | | ^3A2 | 3 | 0.5676752 | 15.44723 | 124590.308 | 97.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6444917576 2 ^1A1 -7.5407439360 3 ^1A1 -7.5281846201 1 ^3A1 -7.6583986217 2 ^3A1 -7.5554349997 3 ^3A1 -7.5320808108 1 ^1B1 -7.5991013347 2 ^1B1 -7.5143675876 3 ^1B1 -7.4655300743 1 ^3B1 -7.6216097006 2 ^3B1 -7.5217521582 3 ^3B1 -7.4726517665 1 ^1B2 -7.5991013347 2 ^1B2 -7.5143675876 3 ^1B2 -7.4655300743 1 ^3B2 -7.6216097006 2 ^3B2 -7.5217521582 3 ^3B2 -7.4726517665 1 ^1A2 -7.4693861042 2 ^1A2 -7.2604546129 3 ^1A2 -7.2041379505 1 ^3A2 -7.4692946843 2 ^3A2 -7.2144423182 3 ^3A2 -7.1923328618 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3210.933 814.751 Date and time (Linux) : Sat Jan 18 07:34:53 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 53 minutes 35 seconds Total wall time used in DALTON: 13 minutes 36 seconds Date and time (Linux) : Sat Jan 18 07:34:53 2020 Host name : nazare095.cluster