************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:24:07 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 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-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.400 ******************************************************************* *********** 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-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.30144956 Isotope 1 1 : 0.00000000 0.00000000 2.09855044 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3014495571 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.421406 0.000000 1.000000 0.000000 IC 1.421406 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 355548.74 MHz ( 11.859830 cm-1) @ Nuclear repulsion energy : 1.250000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.19420177 3.03535794 10.12486426 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.07 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 -2.495534 -0.577363 -0.165109 -0.065994 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:24:07 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.93106484012 6.88D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.947415 @ MULPOP Li 0.62; H -0.62; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.96319601483 1.42D-01 -3.21D-02 2 0 0 0 Virial theorem: -V/T = 1.972706 @ MULPOP Li 0.36; H -0.36; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.96576869315 2.56D-02 -2.57D-03 2 0 0 0 Virial theorem: -V/T = 1.976530 @ MULPOP Li 0.27; H -0.27; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.96593042057 5.08D-03 -1.62D-04 2 0 0 0 Virial theorem: -V/T = 1.976904 @ MULPOP Li 0.24; H -0.24; ----------------------------------------------------------------------------- @ 5 -7.96594261441 1.19D-03 -1.22D-05 2 0 0 0 Virial theorem: -V/T = 1.976922 @ MULPOP Li 0.24; H -0.24; ----------------------------------------------------------------------------- @ 6 -7.96594346034 2.60D-04 -8.46D-07 2 0 0 0 Virial theorem: -V/T = 1.976944 @ MULPOP Li 0.24; H -0.24; ----------------------------------------------------------------------------- @ 7 -7.96594349993 2.54D-05 -3.96D-08 2 0 0 0 Virial theorem: -V/T = 1.976952 @ MULPOP Li 0.24; H -0.24; ----------------------------------------------------------------------------- @ 8 -7.96594350019 2.28D-06 -2.57D-10 2 0 0 0 Virial theorem: -V/T = 1.976953 @ MULPOP Li 0.24; H -0.24; ----------------------------------------------------------------------------- @ 9 -7.96594350019 3.64D-07 -1.74D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.965943500190 3.64D-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 -2.42209387 -0.31703473 0.00420833 0.06894598 0.10690356 0.20223696 0.23325370 0.27249348 0.38840962 0.47109207 0.61816604 0.73136750 0.78464923 0.82694277 0.97270540 1.26047605 1.33216944 1.80391847 2.89485027 3.74580494 4.01292325 4.68509423 2 B1 0.03625196 0.12625042 0.23785463 0.37586339 0.72643947 0.74318243 0.76319481 0.95507184 1.48684032 3.74681713 4.53713387 3 B2 0.03625196 0.12625042 0.23785463 0.37586339 0.72643947 0.74318243 0.76319481 0.95507184 1.48684032 3.74681713 4.53713387 4 A2 0.23325370 0.73136750 0.78464923 3.74580494 E(LUMO) : 0.00420833 au (symmetry 1) - E(HOMO) : -0.31703473 au (symmetry 1) ------------------------------------------ gap : 0.32124305 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.191 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.965943500190 @ Nuclear repulsion: 1.250000000000 @ Electronic energy: -9.215943500190 @ Final gradient norm: 0.000000363931 Date and time (Linux) : Wed Oct 9 17:24:07 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9916 -0.0116 -0.0263 0.0099 -0.0538 -0.0870 -0.0000 2 Li :s -0.0303 0.8402 0.1558 -0.0059 -0.9111 -0.7323 -0.0000 3 Li :s -0.0205 -0.1472 -0.3689 0.8727 -1.1106 -0.3273 0.0000 4 Li :s 0.0143 -0.3470 1.0999 -0.8637 2.8943 1.0313 0.0000 5 Li :pz -0.1390 0.8865 -0.3503 0.2139 0.6277 0.2982 0.0000 6 Li :pz 0.0685 -0.3778 0.1168 1.3003 0.4248 -0.9881 -0.0000 7 Li :pz 0.0541 -0.3321 -0.3973 -1.4965 -0.6248 0.3325 -0.0000 8 Li :dxx 0.0051 -0.0174 0.0236 0.0042 0.0510 0.1235 0.1229 9 Li :dyy 0.0051 -0.0174 0.0236 0.0042 0.0510 0.1235 -0.1229 10 Li :dzz -0.0056 0.0189 0.0206 -0.0502 0.1100 -0.0568 0.0000 11 Li :dxx 0.0033 -0.0180 -0.0775 -0.0229 -0.2740 -0.3861 -0.5828 12 Li :dyy 0.0033 -0.0180 -0.0775 -0.0229 -0.2740 -0.3861 0.5828 13 Li :dzz 0.0031 -0.0101 -0.0181 0.2622 -0.3975 0.5336 -0.0000 14 Li :fxxz 0.0033 -0.0087 -0.0022 -0.0229 -0.0190 0.0723 0.0234 15 Li :fyyz 0.0033 -0.0087 -0.0022 -0.0229 -0.0190 0.0723 -0.0234 16 Li :fzzz 0.0001 0.0002 0.0004 -0.0142 -0.0080 0.0646 0.0000 17 H :s 0.0069 0.7838 -0.1136 0.1110 0.0106 0.2887 0.0000 18 H :s 0.0339 -0.1374 0.0028 0.1609 -0.1153 -0.0987 -0.0000 19 H :s 0.0074 -0.0274 -0.0884 -0.8808 -0.0823 -0.2952 -0.0000 21 H :pz -0.0092 -0.0094 0.0038 -0.0185 0.0589 -0.0885 0.0000 24 H :dzz -0.0005 0.0039 0.0002 -0.0056 0.0003 0.0165 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0129 0.1193 0.0683 -0.1530 -0.0000 2 Li :s -0.0043 -0.5418 -0.0740 -0.4423 0.0000 3 Li :s 4.3933 1.1907 -5.8101 -1.9231 0.0000 4 Li :s -0.4299 -1.8147 -0.3439 0.5608 -0.0000 5 Li :pz -0.7930 0.6560 -3.9764 -0.7286 0.0000 6 Li :pz 4.8812 -0.2402 -0.5015 -1.1952 -0.0000 7 Li :pz -0.7189 -0.1698 1.6212 0.5394 -0.0000 8 Li :dxx 0.0672 -0.1334 -0.1389 0.4525 0.6067 9 Li :dyy 0.0672 -0.1334 -0.1389 0.4525 -0.6067 10 Li :dzz -0.1457 -0.4548 0.0495 -0.4161 0.0000 11 Li :dxx -0.3143 0.6285 0.5612 -0.2435 -0.3903 12 Li :dyy -0.3143 0.6285 0.5612 -0.2435 0.3903 13 Li :dzz 1.3725 1.0992 -1.1541 -0.0051 0.0000 14 Li :fxxz -0.0072 0.1213 -0.2923 0.0316 -0.2793 15 Li :fyyz -0.0072 0.1213 -0.2923 0.0316 0.2793 16 Li :fzzz 0.0165 0.0683 -0.2544 0.0954 0.0000 17 H :s -0.6082 -0.3223 0.3450 -0.0339 0.0000 18 H :s 0.9025 0.6624 -1.1187 -1.0067 -0.0000 19 H :s -6.1140 -1.3176 8.7974 3.0536 -0.0000 20 H :pz 0.0025 0.0167 0.0323 0.0257 -0.0000 21 H :pz -0.0098 -0.1591 0.0198 -0.2685 0.0000 22 H :dxx -0.0292 -0.0142 0.0410 0.0470 0.0039 23 H :dyy -0.0292 -0.0142 0.0410 0.0470 -0.0039 24 H :dzz -0.0295 -0.0128 0.0309 0.0559 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3463 -0.2993 0.2781 -3.6100 -0.0229 0.5385 0.0000 2 Li :px -0.4754 -1.6133 0.0390 4.0630 0.0841 -0.3798 -0.0000 3 Li :px 1.0094 1.2504 -0.1767 0.6233 -0.0133 -0.1819 -0.0000 4 Li :dxz 0.0219 -0.0116 -0.2679 0.0937 -0.8711 1.2210 0.0000 5 Li :dxz -0.0923 0.1835 1.1419 -0.0036 0.6595 -0.6517 0.0000 6 Li :fxxx 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 -0.2041 7 Li :fxyy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 0.6124 8 Li :fxzz 0.0196 0.0533 -0.0529 -0.2142 0.5224 0.5273 -0.0000 9 H :px 0.0014 -0.0019 0.0051 -0.0068 0.0182 0.0349 -0.0000 10 H :px 0.0000 -0.0131 0.0574 0.0030 -0.2282 -0.2786 0.0000 11 H :dxz 0.0004 -0.0017 -0.0118 0.0067 0.0029 0.0338 0.0000 Orbital 8 9 10 1 Li :px -5.7138 -3.1537 1.5539 2 Li :px 1.5097 1.8205 -0.7615 3 Li :px 2.6140 1.1706 -0.6088 4 Li :dxz 0.1024 -1.3409 0.3290 5 Li :dxz -0.0056 0.1660 -0.2016 6 Li :fxxx 0.4269 0.1004 -0.0567 7 Li :fxyy 0.4269 0.1004 -0.0567 8 Li :fxzz 0.4684 -0.6188 -0.0143 9 H :px 0.0114 -0.1425 -0.3854 10 H :px -0.1475 2.1709 0.0087 11 H :dxz 0.0003 -0.0106 0.9855 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3463 -0.2993 0.2781 -3.6100 -0.0229 0.5385 0.0000 2 Li :py -0.4754 -1.6133 0.0390 4.0630 0.0841 -0.3798 -0.0000 3 Li :py 1.0094 1.2504 -0.1767 0.6233 -0.0133 -0.1819 -0.0000 4 Li :dyz 0.0219 -0.0116 -0.2679 0.0937 -0.8711 1.2210 0.0000 5 Li :dyz -0.0923 0.1835 1.1419 -0.0036 0.6595 -0.6517 -0.0000 6 Li :fxxy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 0.6124 7 Li :fyyy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 -0.2041 8 Li :fyzz 0.0196 0.0533 -0.0529 -0.2142 0.5224 0.5273 -0.0000 9 H :py 0.0014 -0.0019 0.0051 -0.0068 0.0182 0.0349 -0.0000 10 H :py 0.0000 -0.0131 0.0574 0.0030 -0.2282 -0.2786 -0.0000 11 H :dyz 0.0004 -0.0017 -0.0118 0.0067 0.0029 0.0338 0.0000 Orbital 8 9 10 1 Li :py -5.7138 -3.1537 1.5539 2 Li :py 1.5097 1.8205 -0.7615 3 Li :py 2.6140 1.1706 -0.6088 4 Li :dyz 0.1024 -1.3409 0.3290 5 Li :dyz -0.0056 0.1660 -0.2016 6 Li :fxxy 0.4269 0.1004 -0.0567 7 Li :fyyy 0.4269 0.1004 -0.0567 8 Li :fyzz 0.4684 -0.6188 -0.0143 9 H :py 0.0114 -0.1425 -0.3854 10 H :py -0.1475 2.1709 0.0087 11 H :dyz 0.0003 -0.0106 0.9855 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2458 -1.2135 -0.8056 -0.1685 2 Li :dxy 1.1656 0.7806 0.4610 0.0573 3 Li :fxyz -0.0469 0.5586 -0.8332 -0.2013 4 H :dxy 0.0039 -0.0079 0.0193 1.0328 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:07 2019 Host name : nazare066.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 : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -8.0103197148300307 Iter. 1: Coupled cluster CC2 energy : -8.0103170730436322 Iter. 2: Coupled cluster CC2 energy : -8.0104323052053701 Iter. 3: Coupled cluster CC2 energy : -8.0104348262946026 Iter. 4: Coupled cluster CC2 energy : -8.0104325139628418 Iter. 5: Coupled cluster CC2 energy : -8.0104330024077051 Iter. 6: Coupled cluster CC2 energy : -8.0104330199806490 Iter. 7: Coupled cluster CC2 energy : -8.0104330042650034 Iter. 8: Coupled cluster CC2 energy : -8.0104330062983351 CC2 energy converged to within 0.10D-07 is -8.010433006298 Final 2-norm of the CC vector function: 3.04249608D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9659435002 Total MP2 energy: -8.0103197148 Total CC2 energy: -8.0104330063 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531696054 4.1679569819 2 0.2486871371 6.7671212366 3 0.2701220592 7.3503951362 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.857263400893953 @@ 1 2 -7.761745869164659 @@ 1 3 -7.740310947107040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2574 % Double Excitation Contribution : 3.7426 % ||T1||/||T2|| : 5.0715 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 | 23 | | 0.894534 | | 1 1 | 2 2 | 24 | | -0.203575 | | 1 1 | 3 2 | 25 | | -0.320743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.077279 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.098107 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.073940 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.061069 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.063375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196222 Printed all double excitations greater than 0.038691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3722 % Double Excitation Contribution : 3.6278 % ||T1||/||T2|| : 5.1541 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 | 24 | | 0.897249 | | 1 1 | 3 2 | 25 | | -0.370757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054461 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092892 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.054719 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.056440 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.078852 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.057253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9390 % Double Excitation Contribution : 4.0610 % ||T1||/||T2|| : 4.8605 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 | 23 | | 0.387152 | | 1 1 | 2 2 | 24 | | 0.305190 | | 1 1 | 3 2 | 25 | | 0.826472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.043287 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.083289 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.081112 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068058 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.064869 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040304 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1352732923 3.6809735302 2 0.2247720076 6.1163574593 3 0.2690246105 7.3205320395 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.875159713995819 @@ 1 2 -7.785660998668257 @@ 1 3 -7.741408395753801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4855 % Double Excitation Contribution (+/-): 0.0068 % / 0.5077 % ||T1||/||T2|| : 13.9051 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 | 23 | | 0.850012 | | 1 1 | 2 2 | 24 | | -0.356409 | | 1 1 | 3 2 | 25 | | -0.256440 | | 1 1 | 4 2 | 26 | | -0.215759 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.026916 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.029217 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026400 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3159 % Double Excitation Contribution (+/-): 0.0031 % / 0.6810 % ||T1||/||T2|| : 12.0491 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 | 23 | | 0.283002 | | 1 1 | 2 2 | 24 | | 0.795040 | | 1 1 | 3 2 | 25 | | -0.410865 | | 1 1 | 6 2 | 28 | | -0.260988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045103 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017524 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.021492 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.026310 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.026995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9752 % Double Excitation Contribution (+/-): 0.0052 % / 1.0196 % ||T1||/||T2|| : 9.8275 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 | 23 | | 0.416984 | | 1 1 | 2 2 | 24 | | 0.253763 | | 1 1 | 3 2 | 25 | | 0.830667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041584 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029910 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024845 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.023724 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.041282 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032901 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029795 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.030632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020247 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1899373573 5.1684584064 2 0.2756106074 7.4997461305 3 0.3541844740 9.6378498037 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.820495648959346 @@ 2 2 -7.734822398890921 @@ 2 3 -7.656248532280644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5932 % Double Excitation Contribution : 4.4068 % ||T1||/||T2|| : 4.6575 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 | 12 | | 0.818816 | | 2 1 | 2 2 | 13 | | -0.507671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.077207 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.086577 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.072850 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.063924 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.061989 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048350 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044080 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7312 % Double Excitation Contribution : 4.2688 % ||T1||/||T2|| : 4.7356 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 | 12 | | 0.527160 | | 2 1 | 2 2 | 13 | | 0.796405 | | 2 1 | 4 2 | 15 | | 0.198309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051012 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.070355 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.052155 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.066982 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073945 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.070229 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.057607 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.064359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2129 % Double Excitation Contribution : 3.7871 % ||T1||/||T2|| : 5.0404 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 | 14 | | 0.966961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060768 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083754 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065970 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.085120 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042926 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.067296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038921 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1699315964 4.6240739599 2 0.2665713762 7.2537761374 3 0.3335045811 9.0751212910 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.840501409868733 @@ 2 2 -7.743861630088799 @@ 2 3 -7.676928425238384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4484 % Double Excitation Contribution (+/-): 0.0049 % / 0.5467 % ||T1||/||T2|| : 13.4268 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 | 12 | | 0.730575 | | 2 1 | 2 2 | 13 | | -0.590566 | | 2 1 | 3 2 | 14 | | 0.275747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.023528 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030352 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.023438 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.025299 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.024629 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016080 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0092 % Double Excitation Contribution (+/-): 0.0042 % / 0.9865 % ||T1||/||T2|| : 9.9966 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 | 12 | | 0.667031 | | 2 1 | 2 2 | 13 | | 0.669162 | | 2 1 | 3 2 | 14 | | -0.213704 | | 2 1 | 4 2 | 15 | | 0.211371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032247 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040648 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.029975 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032735 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027219 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025180 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030878 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.021615 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022646 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.021144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2614 % Double Excitation Contribution (+/-): 0.0046 % / 0.7340 % ||T1||/||T2|| : 11.5930 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 | 13 | | 0.350930 | | 2 1 | 3 2 | 14 | | 0.918551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020790 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018538 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018512 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032579 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035496 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.028996 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.025190 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017188 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1899373573 5.1684584064 2 0.2756106074 7.4997461305 3 0.3541844740 9.6378498037 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.820495648959343 @@ 3 2 -7.734822398890922 @@ 3 3 -7.656248532280646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5932 % Double Excitation Contribution : 4.4068 % ||T1||/||T2|| : 4.6575 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 | 12 | | 0.818816 | | 3 1 | 2 2 | 13 | | -0.507671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.077207 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.086577 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.072850 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.063924 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.061989 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048350 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044080 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7312 % Double Excitation Contribution : 4.2688 % ||T1||/||T2|| : 4.7356 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 | 12 | | 0.527160 | | 3 1 | 2 2 | 13 | | 0.796405 | | 3 1 | 4 2 | 15 | | 0.198309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051012 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.070355 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.052155 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.066982 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073945 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.070229 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.057607 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.064359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2129 % Double Excitation Contribution : 3.7871 % ||T1||/||T2|| : 5.0404 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 | 14 | | 0.966961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060768 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083754 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065970 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.085120 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042926 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.067296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038921 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1699315964 4.6240739599 2 0.2665713762 7.2537761374 3 0.3335045811 9.0751212910 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.840501409868732 @@ 3 2 -7.743861630088800 @@ 3 3 -7.676928425238384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4484 % Double Excitation Contribution (+/-): 0.0049 % / 0.5467 % ||T1||/||T2|| : 13.4268 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 | 12 | | 0.730575 | | 3 1 | 2 2 | 13 | | -0.590566 | | 3 1 | 3 2 | 14 | | 0.275747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.023528 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030352 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.023438 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.025299 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.024629 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016080 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0092 % Double Excitation Contribution (+/-): 0.0042 % / 0.9865 % ||T1||/||T2|| : 9.9966 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 | 12 | | 0.667031 | | 3 1 | 2 2 | 13 | | 0.669162 | | 3 1 | 3 2 | 14 | | -0.213704 | | 3 1 | 4 2 | 15 | | 0.211371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032247 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040648 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.029975 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032735 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027219 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025180 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030878 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.021615 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022646 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.021144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2614 % Double Excitation Contribution (+/-): 0.0046 % / 0.7340 % ||T1||/||T2|| : 11.5930 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 | 13 | | 0.350930 | | 3 1 | 3 2 | 14 | | 0.918551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020790 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018538 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018512 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032579 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035496 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.028996 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.025190 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017188 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3490618707 9.4984566761 2 0.7067806250 19.2324791383 3 0.7864484440 21.4003507711 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.661371135619441 @@ 4 2 -7.303652381325205 @@ 4 3 -7.223984562294785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6187 % Double Excitation Contribution : 4.3813 % ||T1||/||T2|| : 4.6717 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 | 5 | | 0.974446 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.081976 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.092521 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.086113 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.071308 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.070467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0581 % Double Excitation Contribution : 99.9419 % ||T1||/||T2|| : 0.0241 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 | 5 | | 0.023491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004820 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6007 % Double Excitation Contribution : 32.3993 % ||T1||/||T2|| : 1.4445 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 | 6 | | 0.593624 | | 4 1 | 3 2 | 7 | | 0.562879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.365725 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.365729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.164439 Printed all double excitations greater than 0.113841 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 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 0.3495631582 9.5120974042 2 0.7065733835 19.2268398117 3 0.7888942764 21.4669052553 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.660869848070904 @@ 4 2 -7.303859622769693 @@ 4 3 -7.221538729931439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2185 % Double Excitation Contribution (+/-): 0.0041 % / 0.7773 % ||T1||/||T2|| : 11.2679 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 | 5 | | 0.991648 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.034628 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.041899 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.034881 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.034676 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.035263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3426 % Double Excitation Contribution (+/-): 0.0036 % / 3.6537 % ||T1||/||T2|| : 5.1325 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 | 6 | | -0.590785 | | 4 1 | 3 2 | 7 | | -0.780305 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.121297 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.121304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.196309 Printed all double excitations greater than 0.038249 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0104330062983351 Iter. 1: Coupled cluster CCSD energy : -8.0179427901522526 Iter. 2: Coupled cluster CCSD energy : -8.0209221135530218 Iter. 3: Coupled cluster CCSD energy : -8.0209452670496031 Iter. 4: Coupled cluster CCSD energy : -8.0209469771378306 Iter. 5: Coupled cluster CCSD energy : -8.0209564182957713 Iter. 6: Coupled cluster CCSD energy : -8.0209605044298016 Iter. 7: Coupled cluster CCSD energy : -8.0209614296264888 Iter. 8: Coupled cluster CCSD energy : -8.0209613921903813 Iter. 9: Coupled cluster CCSD energy : -8.0209613113534459 Iter. 10: Coupled cluster CCSD energy : -8.0209612689695895 Iter. 11: Coupled cluster CCSD energy : -8.0209612589884109 CCSD energy converged to within 0.10D-07 is -8.020961258988 Final 2-norm of the CC vector function: 7.95944247D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9659435002 Total RSTAR energy: -8.0104330063 Total CCSD energy: -8.0209612590 +--------------------------------------------+ ! 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: 1576 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 0.1451065659 3.9485505152 2 0.2412418269 6.5645240405 3 0.2648417250 7.2067099344 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.875854693119822 @@ 1 2 -7.779719432044166 @@ 1 3 -7.756119533966149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6905 % Double Excitation Contribution : 8.3095 % ||T1||/||T2|| : 3.3218 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 | 23 | | 0.867989 | | 1 1 | 2 2 | 24 | | -0.209480 | | 1 1 | 3 2 | 25 | | -0.316741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091644 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.131909 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.113251 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.103311 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.191510 Printed all double excitations greater than 0.057652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1621 % Double Excitation Contribution : 7.8379 % ||T1||/||T2|| : 3.4291 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 | 24 | | 0.867721 | | 1 1 | 3 2 | 25 | | -0.379910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076933 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114759 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089730 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.126524 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.192002 Printed all double excitations greater than 0.055992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3688 % Double Excitation Contribution : 7.6312 % ||T1||/||T2|| : 3.4791 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 | 23 | | 0.393978 | | 1 1 | 2 2 | 24 | | 0.310350 | | 1 1 | 3 2 | 25 | | 0.798906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.087903 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102461 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.093789 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.096203 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.104609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192217 Printed all double excitations greater than 0.055249 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1323902874 3.6025229773 2 0.2215484505 6.0286400084 3 0.2636549523 7.1744162046 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.888570971545739 @@ 1 2 -7.799412808461091 @@ 1 3 -7.757306306734776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7854 % Double Excitation Contribution (+/-): 0.0091 % / 1.2055 % ||T1||/||T2|| : 9.0184 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 | 23 | | 0.855994 | | 1 1 | 2 2 | 24 | | -0.334616 | | 1 1 | 3 2 | 25 | | -0.272112 | | 1 1 | 4 2 | 26 | | -0.203230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036789 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040107 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043036 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051425 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4959 % Double Excitation Contribution (+/-): 0.0033 % / 1.5009 % ||T1||/||T2|| : 8.0922 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 | 23 | | 0.231676 | | 1 1 | 2 2 | 24 | | 0.808736 | | 1 1 | 3 2 | 25 | | -0.413112 | | 1 1 | 6 2 | 28 | | -0.256170 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056743 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026397 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034697 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.036953 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045186 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025257 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9576 % Double Excitation Contribution (+/-): 0.0061 % / 2.0362 % ||T1||/||T2|| : 6.9255 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 | 23 | | 0.422633 | | 1 1 | 2 2 | 24 | | 0.271413 | | 1 1 | 3 2 | 25 | | 0.817883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044498 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041142 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032454 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032874 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030406 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052056 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046807 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.047964 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.052030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.028582 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1820127526 4.9528189430 2 0.2696086853 7.3364255213 3 0.3453277467 9.3968459941 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.838948506355677 @@ 2 2 -7.751352573715101 @@ 2 3 -7.675633512279710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1843 % Double Excitation Contribution : 8.8157 % ||T1||/||T2|| : 3.2161 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 | 12 | | 0.788792 | | 2 1 | 2 2 | 13 | | -0.508937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089326 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.106430 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.095923 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.098682 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.103876 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063731 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069081 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071055 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.190981 Printed all double excitations greater than 0.059383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8611 % Double Excitation Contribution : 8.1389 % ||T1||/||T2|| : 3.3596 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 | 12 | | 0.536667 | | 2 1 | 2 2 | 13 | | 0.765289 | | 2 1 | 4 2 | 15 | | 0.196636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075006 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073995 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067073 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.084433 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.095944 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.095752 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089417 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191688 Printed all double excitations greater than 0.057058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5414 % Double Excitation Contribution : 8.4586 % ||T1||/||T2|| : 3.2897 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 | 14 | | 0.939598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091036 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125442 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103442 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133157 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119940 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191355 Printed all double excitations greater than 0.058167 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1650526884 4.4913121189 2 0.2618632671 7.1256619717 3 0.3273892092 8.9087135565 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855908570589492 @@ 2 2 -7.759097991881054 @@ 2 3 -7.693572049833768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4494 % Double Excitation Contribution (+/-): 0.0067 % / 1.5439 % ||T1||/||T2|| : 7.9682 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 | 12 | | 0.731559 | | 2 1 | 2 2 | 13 | | -0.587641 | | 2 1 | 3 2 | 14 | | 0.264963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035124 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043969 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037836 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041809 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.043951 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025003 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030704 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027815 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027838 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0373 % Double Excitation Contribution (+/-): 0.0051 % / 1.9576 % ||T1||/||T2|| : 7.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.656709 | | 2 1 | 2 2 | 13 | | 0.675186 | | 2 1 | 3 2 | 14 | | -0.201408 | | 2 1 | 4 2 | 15 | | 0.214886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036008 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045569 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038770 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045833 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045026 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033656 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041656 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034340 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037097 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1675 % Double Excitation Contribution (+/-): 0.0052 % / 1.8273 % ||T1||/||T2|| : 7.3191 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 | 13 | | 0.325311 | | 2 1 | 3 2 | 14 | | 0.922131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048972 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054424 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046301 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046690 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027074 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1820127526 4.9528189430 2 0.2696086853 7.3364255213 3 0.3453277467 9.3968459941 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.838948506355675 @@ 3 2 -7.751352573715100 @@ 3 3 -7.675633512279711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1843 % Double Excitation Contribution : 8.8157 % ||T1||/||T2|| : 3.2161 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 | 12 | | 0.788792 | | 3 1 | 2 2 | 13 | | -0.508937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089326 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.106430 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.095923 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.098682 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.103876 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063731 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069081 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071055 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.190981 Printed all double excitations greater than 0.059383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8611 % Double Excitation Contribution : 8.1389 % ||T1||/||T2|| : 3.3596 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 | 12 | | 0.536667 | | 3 1 | 2 2 | 13 | | 0.765289 | | 3 1 | 4 2 | 15 | | 0.196636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075006 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073995 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067073 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.084433 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.095944 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.095752 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089417 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191688 Printed all double excitations greater than 0.057058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5414 % Double Excitation Contribution : 8.4586 % ||T1||/||T2|| : 3.2897 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 | 14 | | 0.939598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091036 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125442 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103442 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133157 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119940 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191355 Printed all double excitations greater than 0.058167 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1650526884 4.4913121189 2 0.2618632671 7.1256619717 3 0.3273892092 8.9087135565 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855908570589494 @@ 3 2 -7.759097991881055 @@ 3 3 -7.693572049833769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4494 % Double Excitation Contribution (+/-): 0.0067 % / 1.5439 % ||T1||/||T2|| : 7.9682 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 | 12 | | 0.731559 | | 3 1 | 2 2 | 13 | | -0.587641 | | 3 1 | 3 2 | 14 | | 0.264963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035124 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043969 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037836 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041809 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.043951 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025003 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030704 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027815 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027838 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0373 % Double Excitation Contribution (+/-): 0.0051 % / 1.9576 % ||T1||/||T2|| : 7.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.656709 | | 3 1 | 2 2 | 13 | | 0.675186 | | 3 1 | 3 2 | 14 | | -0.201408 | | 3 1 | 4 2 | 15 | | 0.214886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036008 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045569 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038770 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045833 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045026 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033656 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041656 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034340 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037097 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1675 % Double Excitation Contribution (+/-): 0.0052 % / 1.8273 % ||T1||/||T2|| : 7.3191 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 | 13 | | 0.325311 | | 3 1 | 3 2 | 14 | | 0.922131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048972 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054424 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046301 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046690 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027074 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3416213650 9.2959902172 2 0.5937263458 16.1561157103 3 0.7170185842 19.5110681809 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.679339893993701 @@ 4 2 -7.427234913220786 @@ 4 3 -7.303942674767948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3674 % Double Excitation Contribution : 8.6326 % ||T1||/||T2|| : 3.2533 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 | 5 | | 0.952122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101475 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.123289 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110842 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.115858 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.121795 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.058875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.191173 Printed all double excitations greater than 0.058763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2286 % Double Excitation Contribution : 97.7714 % ||T1||/||T2|| : 0.1510 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 | 5 | | -0.045297 | | 4 1 | 2 2 | 6 | | -0.030446 | | 4 1 | 3 2 | 7 | | -0.138824 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.335033 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.368621 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.252006 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.368621 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.352261 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.251393 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.252006 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.251393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8853 Printed all single excitations greater than 0.029857 Printed all double excitations greater than 0.197759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0123 % Double Excitation Contribution : 92.9877 % ||T1||/||T2|| : 0.2746 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 | 6 | | 0.100085 | | 4 1 | 3 2 | 7 | | 0.241933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.494224 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.452687 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.253824 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.253822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8041 Printed all single excitations greater than 0.052962 Printed all double excitations greater than 0.192860 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3414522284 9.2913877772 2 0.5856470798 15.9362677012 3 0.7016482290 19.0928195388 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.679509030556873 @@ 4 2 -7.435314179139947 @@ 4 3 -7.319313030016413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9688 % Double Excitation Contribution (+/-): 0.0048 % / 2.0265 % ||T1||/||T2|| : 6.9449 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 | 5 | | 0.985437 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051422 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062791 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055542 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059244 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.062865 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0112 % / 99.9888 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.337319 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.374180 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.262141 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.374180 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.367959 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.267448 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.262141 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.267448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8998 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8348 % Double Excitation Contribution (+/-): 0.0064 % / 99.1588 % ||T1||/||T2|| : 0.0918 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 | 5 | | -0.018633 | | 4 1 | 2 2 | 6 | | 0.065304 | | 4 1 | 3 2 | 7 | | 0.061098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.512330 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.326275 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.285007 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.512330 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.326275 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.285007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.018273 Printed all double excitations greater than 0.199163 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0209612589884109 Iter. 1: Coupled cluster CC3 energy : -8.0210469698572009 Iter. 2: Coupled cluster CC3 energy : -8.0210622628240333 Iter. 3: Coupled cluster CC3 energy : -8.0210673241522521 Iter. 4: Coupled cluster CC3 energy : -8.0210685090797380 Iter. 5: Coupled cluster CC3 energy : -8.0210685344933328 Iter. 6: Coupled cluster CC3 energy : -8.0210684306128179 Iter. 7: Coupled cluster CC3 energy : -8.0210684325891695 CC3 energy converged to within 0.10D-07 is -8.021068432589 Final 2-norm of the CC vector function: 1.07471283D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9659435002 Total RSTAR energy: -8.0209612590 Total CC3 energy: -8.0210684326 +--------------------------------------------+ ! 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: 1576 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= 0.264842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1448579380 3.9417850062 2 0.2412016995 6.5634321184 3 0.2647547942 7.2043444254 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.876210494609740 @@ 1 2 -7.779866733043451 @@ 1 3 -7.756313638425630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5262 % Double Excitation Contribution : 8.4738 % ||T1||/||T2|| : 3.2865 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 | 23 | | 0.866824 | | 1 1 | 2 2 | 24 | | -0.209957 | | 1 1 | 3 2 | 25 | | -0.316861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191339 Printed all double excitations greater than 0.058220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0794 % Double Excitation Contribution : 7.9206 % ||T1||/||T2|| : 3.4096 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 | 24 | | 0.867143 | | 1 1 | 3 2 | 25 | | -0.380067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077689 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115561 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090347 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.127169 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191916 Printed all double excitations greater than 0.056287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2532 % Double Excitation Contribution : 7.7468 % ||T1||/||T2|| : 3.4509 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 | 23 | | 0.394898 | | 1 1 | 2 2 | 24 | | 0.308998 | | 1 1 | 3 2 | 25 | | 0.798240 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.088876 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103607 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.094747 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.096883 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.105230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192097 Printed all double excitations greater than 0.055666 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= 0.264755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144858 3.941785 2 0.241202 6.563432 3 0.264755 7.204344 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 -7.756313636333271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5262 % Double Excitation Contribution : 8.4738 % ||T1||/||T2|| : 3.2865 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 | 23 | | 0.866824 | | 1 1 | 2 2 | 24 | | -0.209957 | | 1 1 | 3 2 | 25 | | -0.316861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191339 Printed all double excitations greater than 0.058220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0794 % Double Excitation Contribution : 7.9206 % ||T1||/||T2|| : 3.4096 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 | 24 | | 0.867143 | | 1 1 | 3 2 | 25 | | -0.380067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077689 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115561 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090347 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.127169 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191916 Printed all double excitations greater than 0.056287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2532 % Double Excitation Contribution : 7.7468 % ||T1||/||T2|| : 3.4509 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 | 23 | | 0.394898 | | 1 1 | 2 2 | 24 | | 0.308998 | | 1 1 | 3 2 | 25 | | 0.798240 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.088876 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103607 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.094747 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.096883 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.105230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192097 Printed all double excitations greater than 0.055666 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= 0.241202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144859 3.941816 2 0.241202 6.563436 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.779866577107479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5262 % Double Excitation Contribution : 8.4738 % ||T1||/||T2|| : 3.2865 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 | 23 | | 0.866824 | | 1 1 | 2 2 | 24 | | -0.209955 | | 1 1 | 3 2 | 25 | | -0.316862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191339 Printed all double excitations greater than 0.058220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0794 % Double Excitation Contribution : 7.9206 % ||T1||/||T2|| : 3.4096 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 | 24 | | 0.867143 | | 1 1 | 3 2 | 25 | | -0.380066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077689 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115561 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090347 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.127169 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191916 Printed all double excitations greater than 0.056287 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144864 3.941938 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.876204867942069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5262 % Double Excitation Contribution : 8.4738 % ||T1||/||T2|| : 3.2865 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 | 23 | | 0.866824 | | 1 1 | 2 2 | 24 | | -0.209955 | | 1 1 | 3 2 | 25 | | -0.316862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191339 Printed all double excitations greater than 0.058220 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.263655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323939015 3.6026213201 2 0.2215691839 6.0292041924 3 0.2635962285 7.1728182500 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.888674531114535 @@ 1 2 -7.799499248679822 @@ 1 3 -7.757472204088318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7644 % Double Excitation Contribution (+/-): 0.0095 % / 1.2260 % ||T1||/||T2|| : 8.9406 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 | 23 | | 0.855924 | | 1 1 | 2 2 | 24 | | -0.334175 | | 1 1 | 3 2 | 25 | | -0.272704 | | 1 1 | 4 2 | 26 | | -0.202932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4751 % Double Excitation Contribution (+/-): 0.0035 % / 1.5214 % ||T1||/||T2|| : 8.0361 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 | 23 | | 0.230500 | | 1 1 | 2 2 | 24 | | 0.808850 | | 1 1 | 3 2 | 25 | | -0.413184 | | 1 1 | 6 2 | 28 | | -0.256208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057321 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026578 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034940 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.037149 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045359 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025497 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9247 % Double Excitation Contribution (+/-): 0.0065 % / 2.0687 % ||T1||/||T2|| : 6.8692 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 | 23 | | 0.423072 | | 1 1 | 2 2 | 24 | | 0.271916 | | 1 1 | 3 2 | 25 | | 0.817389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044901 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041796 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032668 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033109 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030521 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052555 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.047251 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.048317 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.052333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028812 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= 0.263596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132394 3.602621 2 0.221569 6.029204 3 0.263596 7.172818 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 -7.757472205867069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7644 % Double Excitation Contribution (+/-): 0.0095 % / 1.2260 % ||T1||/||T2|| : 8.9406 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 | 23 | | 0.855924 | | 1 1 | 2 2 | 24 | | -0.334175 | | 1 1 | 3 2 | 25 | | -0.272704 | | 1 1 | 4 2 | 26 | | -0.202932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4751 % Double Excitation Contribution (+/-): 0.0035 % / 1.5214 % ||T1||/||T2|| : 8.0361 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 | 23 | | 0.230500 | | 1 1 | 2 2 | 24 | | 0.808850 | | 1 1 | 3 2 | 25 | | -0.413184 | | 1 1 | 6 2 | 28 | | -0.256208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057321 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026578 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034940 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.037149 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045359 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025497 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9247 % Double Excitation Contribution (+/-): 0.0065 % / 2.0687 % ||T1||/||T2|| : 6.8692 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 | 23 | | 0.423072 | | 1 1 | 2 2 | 24 | | 0.271916 | | 1 1 | 3 2 | 25 | | 0.817389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044901 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041796 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032668 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033109 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030521 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052555 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.047251 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.048317 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.052333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028812 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= 0.221569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132393 3.602586 2 0.221568 6.029177 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.799500234599924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7644 % Double Excitation Contribution (+/-): 0.0095 % / 1.2260 % ||T1||/||T2|| : 8.9406 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 | 23 | | 0.855925 | | 1 1 | 2 2 | 24 | | -0.334173 | | 1 1 | 3 2 | 25 | | -0.272705 | | 1 1 | 4 2 | 26 | | -0.202932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4751 % Double Excitation Contribution (+/-): 0.0035 % / 1.5214 % ||T1||/||T2|| : 8.0361 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 | 23 | | 0.230497 | | 1 1 | 2 2 | 24 | | 0.808851 | | 1 1 | 3 2 | 25 | | -0.413183 | | 1 1 | 6 2 | 28 | | -0.256208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057321 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026578 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034940 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.037150 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045359 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025497 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024697 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132390 3.602514 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 -7.888678486786503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7644 % Double Excitation Contribution (+/-): 0.0095 % / 1.2260 % ||T1||/||T2|| : 8.9406 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 | 23 | | 0.855925 | | 1 1 | 2 2 | 24 | | -0.334173 | | 1 1 | 3 2 | 25 | | -0.272705 | | 1 1 | 4 2 | 26 | | -0.202932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.345328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1818831068 4.9492911008 2 0.2695261863 7.3341806112 3 0.3452867598 9.3957306843 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.839185325775930 @@ 2 2 -7.751542246247259 @@ 2 3 -7.675781672759471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0611 % Double Excitation Contribution : 8.9389 % ||T1||/||T2|| : 3.1917 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 | 12 | | 0.787728 | | 2 1 | 2 2 | 13 | | -0.509276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7506 % Double Excitation Contribution : 8.2494 % ||T1||/||T2|| : 3.3350 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 | 12 | | 0.537294 | | 2 1 | 2 2 | 13 | | 0.764105 | | 2 1 | 4 2 | 15 | | 0.196770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4394 % Double Excitation Contribution : 8.5606 % ||T1||/||T2|| : 3.2683 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 | 14 | | 0.939093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191248 Printed all double excitations greater than 0.058517 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= 0.345287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181883 4.949291 2 0.269526 7.334181 3 0.345287 9.395731 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 -7.675781672000635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0611 % Double Excitation Contribution : 8.9389 % ||T1||/||T2|| : 3.1917 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 | 12 | | 0.787728 | | 2 1 | 2 2 | 13 | | -0.509276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7506 % Double Excitation Contribution : 8.2494 % ||T1||/||T2|| : 3.3350 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 | 12 | | 0.537294 | | 2 1 | 2 2 | 13 | | 0.764105 | | 2 1 | 4 2 | 15 | | 0.196770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4394 % Double Excitation Contribution : 8.5606 % ||T1||/||T2|| : 3.2683 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 | 14 | | 0.939093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191248 Printed all double excitations greater than 0.058517 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= 0.269526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181886 4.949366 2 0.269528 7.334235 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.751540239057277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0611 % Double Excitation Contribution : 8.9389 % ||T1||/||T2|| : 3.1917 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 | 12 | | 0.787736 | | 2 1 | 2 2 | 13 | | -0.509264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090297 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107242 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096597 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099184 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104266 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069854 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071739 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7506 % Double Excitation Contribution : 8.2494 % ||T1||/||T2|| : 3.3350 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 | 12 | | 0.537282 | | 2 1 | 2 2 | 13 | | 0.764113 | | 2 1 | 4 2 | 15 | | 0.196771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075624 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074493 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067434 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085459 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096717 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096485 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089895 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057444 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181889 4.949459 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.839179143134637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0651 % Double Excitation Contribution : 8.9349 % ||T1||/||T2|| : 3.1925 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 | 12 | | 0.787755 | | 2 1 | 2 2 | 13 | | -0.509273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090256 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107210 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096575 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099167 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104256 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064592 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071719 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190856 Printed all double excitations greater than 0.059783 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.327389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1650119011 4.4902022392 2 0.2618280523 7.1247037293 3 0.3273693916 8.9081742939 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856056531521972 @@ 2 2 -7.759240380245567 @@ 2 3 -7.693699040972205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4251 % Double Excitation Contribution (+/-): 0.0071 % / 1.5678 % ||T1||/||T2|| : 7.9054 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 | 12 | | 0.731226 | | 2 1 | 2 2 | 13 | | -0.587822 | | 2 1 | 3 2 | 14 | | 0.264811 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0097 % Double Excitation Contribution (+/-): 0.0054 % / 1.9849 % ||T1||/||T2|| : 7.0173 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 | 12 | | 0.656869 | | 2 1 | 2 2 | 13 | | 0.674903 | | 2 1 | 3 2 | 14 | | -0.200982 | | 2 1 | 4 2 | 15 | | 0.215058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1387 % Double Excitation Contribution (+/-): 0.0056 % / 1.8557 % ||T1||/||T2|| : 7.2613 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 | 13 | | 0.324653 | | 2 1 | 3 2 | 14 | | 0.922205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027286 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= 0.327369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165012 4.490202 2 0.261828 7.124704 3 0.327369 8.908174 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 -7.693699041547934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4251 % Double Excitation Contribution (+/-): 0.0071 % / 1.5678 % ||T1||/||T2|| : 7.9054 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 | 12 | | 0.731226 | | 2 1 | 2 2 | 13 | | -0.587822 | | 2 1 | 3 2 | 14 | | 0.264811 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0097 % Double Excitation Contribution (+/-): 0.0054 % / 1.9849 % ||T1||/||T2|| : 7.0173 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 | 12 | | 0.656869 | | 2 1 | 2 2 | 13 | | 0.674903 | | 2 1 | 3 2 | 14 | | -0.200982 | | 2 1 | 4 2 | 15 | | 0.215058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1387 % Double Excitation Contribution (+/-): 0.0056 % / 1.8557 % ||T1||/||T2|| : 7.2613 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 | 13 | | 0.324653 | | 2 1 | 3 2 | 14 | | 0.922205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027286 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= 0.261828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165011 4.490168 2 0.261826 7.124658 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.759242048922747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4251 % Double Excitation Contribution (+/-): 0.0071 % / 1.5678 % ||T1||/||T2|| : 7.9054 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 | 12 | | 0.731231 | | 2 1 | 2 2 | 13 | | -0.587818 | | 2 1 | 3 2 | 14 | | 0.264809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0097 % Double Excitation Contribution (+/-): 0.0054 % / 1.9849 % ||T1||/||T2|| : 7.0173 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 | 12 | | 0.656864 | | 2 1 | 2 2 | 13 | | 0.674907 | | 2 1 | 3 2 | 14 | | -0.200983 | | 2 1 | 4 2 | 15 | | 0.215059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042028 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028216 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165009 4.490120 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.856059554754451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4251 % Double Excitation Contribution (+/-): 0.0071 % / 1.5678 % ||T1||/||T2|| : 7.9054 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 | 12 | | 0.731231 | | 2 1 | 2 2 | 13 | | -0.587818 | | 2 1 | 3 2 | 14 | | 0.264809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025099 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.345328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1818831068 4.9492911008 2 0.2695261863 7.3341806112 3 0.3452867598 9.3957306843 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.839185325775930 @@ 3 2 -7.751542246247257 @@ 3 3 -7.675781672759472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0611 % Double Excitation Contribution : 8.9389 % ||T1||/||T2|| : 3.1917 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 | 12 | | 0.787728 | | 3 1 | 2 2 | 13 | | -0.509276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7506 % Double Excitation Contribution : 8.2494 % ||T1||/||T2|| : 3.3350 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 | 12 | | 0.537294 | | 3 1 | 2 2 | 13 | | 0.764105 | | 3 1 | 4 2 | 15 | | 0.196770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4394 % Double Excitation Contribution : 8.5606 % ||T1||/||T2|| : 3.2683 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 | 14 | | 0.939093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191248 Printed all double excitations greater than 0.058517 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= 0.345287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181883 4.949291 2 0.269526 7.334181 3 0.345287 9.395731 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 -7.675781672000636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0611 % Double Excitation Contribution : 8.9389 % ||T1||/||T2|| : 3.1917 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 | 12 | | 0.787728 | | 3 1 | 2 2 | 13 | | -0.509276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7506 % Double Excitation Contribution : 8.2494 % ||T1||/||T2|| : 3.3350 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 | 12 | | 0.537294 | | 3 1 | 2 2 | 13 | | 0.764105 | | 3 1 | 4 2 | 15 | | 0.196770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4394 % Double Excitation Contribution : 8.5606 % ||T1||/||T2|| : 3.2683 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 | 14 | | 0.939093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191248 Printed all double excitations greater than 0.058517 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= 0.269526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181886 4.949366 2 0.269528 7.334235 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.751540239057275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0611 % Double Excitation Contribution : 8.9389 % ||T1||/||T2|| : 3.1917 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 | 12 | | 0.787736 | | 3 1 | 2 2 | 13 | | -0.509264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090297 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107242 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096597 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099184 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104266 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069854 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071739 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7506 % Double Excitation Contribution : 8.2494 % ||T1||/||T2|| : 3.3350 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 | 12 | | 0.537282 | | 3 1 | 2 2 | 13 | | 0.764113 | | 3 1 | 4 2 | 15 | | 0.196771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075624 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074493 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067434 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085459 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096717 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096485 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089895 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057444 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181889 4.949459 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.839179143134636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0651 % Double Excitation Contribution : 8.9349 % ||T1||/||T2|| : 3.1925 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 | 12 | | 0.787755 | | 3 1 | 2 2 | 13 | | -0.509273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090256 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107210 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096575 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099167 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104256 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064592 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071719 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190856 Printed all double excitations greater than 0.059783 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.327389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1650119011 4.4902022392 2 0.2618280523 7.1247037293 3 0.3273693916 8.9081742939 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856056531521970 @@ 3 2 -7.759240380245566 @@ 3 3 -7.693699040972206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4251 % Double Excitation Contribution (+/-): 0.0071 % / 1.5678 % ||T1||/||T2|| : 7.9054 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 | 12 | | 0.731226 | | 3 1 | 2 2 | 13 | | -0.587822 | | 3 1 | 3 2 | 14 | | 0.264811 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0097 % Double Excitation Contribution (+/-): 0.0054 % / 1.9849 % ||T1||/||T2|| : 7.0173 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 | 12 | | 0.656869 | | 3 1 | 2 2 | 13 | | 0.674903 | | 3 1 | 3 2 | 14 | | -0.200982 | | 3 1 | 4 2 | 15 | | 0.215058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1387 % Double Excitation Contribution (+/-): 0.0056 % / 1.8557 % ||T1||/||T2|| : 7.2613 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 | 13 | | 0.324653 | | 3 1 | 3 2 | 14 | | 0.922205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027286 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= 0.327369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165012 4.490202 2 0.261828 7.124704 3 0.327369 8.908174 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 -7.693699041547934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4251 % Double Excitation Contribution (+/-): 0.0071 % / 1.5678 % ||T1||/||T2|| : 7.9054 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 | 12 | | 0.731226 | | 3 1 | 2 2 | 13 | | -0.587822 | | 3 1 | 3 2 | 14 | | 0.264811 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0097 % Double Excitation Contribution (+/-): 0.0054 % / 1.9849 % ||T1||/||T2|| : 7.0173 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 | 12 | | 0.656869 | | 3 1 | 2 2 | 13 | | 0.674903 | | 3 1 | 3 2 | 14 | | -0.200982 | | 3 1 | 4 2 | 15 | | 0.215058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1387 % Double Excitation Contribution (+/-): 0.0056 % / 1.8557 % ||T1||/||T2|| : 7.2613 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 | 13 | | 0.324653 | | 3 1 | 3 2 | 14 | | 0.922205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027286 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= 0.261828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165011 4.490168 2 0.261826 7.124658 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.759242048922745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4251 % Double Excitation Contribution (+/-): 0.0071 % / 1.5678 % ||T1||/||T2|| : 7.9054 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 | 12 | | 0.731231 | | 3 1 | 2 2 | 13 | | -0.587818 | | 3 1 | 3 2 | 14 | | 0.264809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0097 % Double Excitation Contribution (+/-): 0.0054 % / 1.9849 % ||T1||/||T2|| : 7.0173 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 | 12 | | 0.656864 | | 3 1 | 2 2 | 13 | | 0.674907 | | 3 1 | 3 2 | 14 | | -0.200983 | | 3 1 | 4 2 | 15 | | 0.215059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042028 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028216 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165009 4.490120 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.856059554754450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4251 % Double Excitation Contribution (+/-): 0.0071 % / 1.5678 % ||T1||/||T2|| : 7.9054 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 | 12 | | 0.731231 | | 3 1 | 2 2 | 13 | | -0.587818 | | 3 1 | 3 2 | 14 | | 0.264809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025099 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.717019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3415565622 9.2942268427 2 0.5889508365 16.0261674915 3 0.7125095813 19.3883719703 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.679511870416917 @@ 4 2 -7.432117596134667 @@ 4 3 -7.308558851279791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2484 % Double Excitation Contribution : 8.7516 % ||T1||/||T2|| : 3.2290 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 | 5 | | 0.951489 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102608 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124294 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111623 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116521 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.191048 Printed all double excitations greater than 0.059166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1072 % Double Excitation Contribution : 97.8928 % ||T1||/||T2|| : 0.1467 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 | 5 | | -0.045424 | | 4 1 | 2 2 | 6 | | -0.029547 | | 4 1 | 3 2 | 7 | | -0.134544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.336700 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370582 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.250263 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370582 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.353983 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249882 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.250263 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8857 Printed all single excitations greater than 0.029033 Printed all double excitations greater than 0.197882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2518 % Double Excitation Contribution : 93.7482 % ||T1||/||T2|| : 0.2582 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 | 6 | | 0.093794 | | 4 1 | 3 2 | 7 | | 0.228604 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.496107 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.460713 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.254313 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.193814 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.254310 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.193814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8508 Printed all single excitations greater than 0.050007 Printed all double excitations greater than 0.193647 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= 0.712510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341557 9.294230 2 0.588956 16.026313 3 0.712515 19.388511 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.308553734348651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2484 % Double Excitation Contribution : 8.7516 % ||T1||/||T2|| : 3.2290 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 | 5 | | 0.951489 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102608 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124294 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111623 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116521 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.191048 Printed all double excitations greater than 0.059166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1073 % Double Excitation Contribution : 97.8927 % ||T1||/||T2|| : 0.1467 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 | 5 | | -0.045424 | | 4 1 | 2 2 | 6 | | -0.029547 | | 4 1 | 3 2 | 7 | | -0.134545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.336698 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370581 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.250262 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370581 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.353985 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249883 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.250262 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8857 Printed all single excitations greater than 0.029033 Printed all double excitations greater than 0.197882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2518 % Double Excitation Contribution : 93.7482 % ||T1||/||T2|| : 0.2582 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 | 6 | | 0.093794 | | 4 1 | 3 2 | 7 | | 0.228603 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.496108 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.460711 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.254312 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.193814 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.254309 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.193814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8508 Printed all single excitations greater than 0.050007 Printed all double excitations greater than 0.193647 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= 0.588956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341560 9.294319 2 0.589098 16.030162 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= 0.589098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341560 9.294319 2 0.589097 16.030158 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 -7.431970960717821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2486 % Double Excitation Contribution : 8.7514 % ||T1||/||T2|| : 3.2290 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 | 5 | | 0.951490 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102611 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124296 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111625 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116522 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.191048 Printed all double excitations greater than 0.059166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1082 % Double Excitation Contribution : 97.8918 % ||T1||/||T2|| : 0.1468 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 | 5 | | -0.045406 | | 4 1 | 2 2 | 6 | | -0.029569 | | 4 1 | 3 2 | 7 | | -0.134580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.336672 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370557 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.250292 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370557 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.353968 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249898 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.250292 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8857 Printed all single excitations greater than 0.029039 Printed all double excitations greater than 0.197881 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341567 9.294506 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.679501600353398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2566 % Double Excitation Contribution : 8.7434 % ||T1||/||T2|| : 3.2307 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 | 5 | | 0.951533 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102523 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124217 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111565 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116477 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.191057 Printed all double excitations greater than 0.059139 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.701648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3414340146 9.2908921546 2 0.5807203693 15.8022050873 3 0.6968001008 18.9608952592 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.679634417952041 @@ 4 2 -7.440348063298298 @@ 4 3 -7.324268331832424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9378 % Double Excitation Contribution (+/-): 0.0051 % / 2.0571 % ||T1||/||T2|| : 6.8914 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 | 5 | | 0.985278 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052102 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063394 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056038 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059640 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063185 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0110 % / 99.9890 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.338367 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375796 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.260077 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375796 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.370075 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.265946 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.260077 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.265946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9003 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7599 % Double Excitation Contribution (+/-): 0.0064 % / 99.2337 % ||T1||/||T2|| : 0.0875 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 | 5 | | -0.018541 | | 4 1 | 2 2 | 6 | | 0.062738 | | 4 1 | 3 2 | 7 | | 0.057588 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.514806 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.322520 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.286977 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.514806 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.322520 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.286977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.017435 Printed all double excitations greater than 0.199239 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= 0.696800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341434 9.290887 2 0.580726 15.802366 3 0.696806 18.961054 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.324262491744191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9378 % Double Excitation Contribution (+/-): 0.0051 % / 2.0571 % ||T1||/||T2|| : 6.8914 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 | 5 | | 0.985278 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052102 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063394 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056038 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059640 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063185 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0110 % / 99.9890 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.338367 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375796 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.260077 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375796 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.370075 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.265946 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.260077 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.265946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9003 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7599 % Double Excitation Contribution (+/-): 0.0064 % / 99.2337 % ||T1||/||T2|| : 0.0875 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 | 5 | | -0.018541 | | 4 1 | 2 2 | 6 | | 0.062738 | | 4 1 | 3 2 | 7 | | 0.057588 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.514806 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.322520 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.286977 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.514806 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.322520 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.286977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.017435 Printed all double excitations greater than 0.199239 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= 0.580726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341430 9.290778 2 0.580863 15.806087 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= 0.580863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341430 9.290778 2 0.580863 15.806083 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.440205546792928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9378 % Double Excitation Contribution (+/-): 0.0051 % / 2.0571 % ||T1||/||T2|| : 6.8914 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 | 5 | | 0.985278 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052102 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063394 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056038 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059640 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063185 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0111 % / 99.9889 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.338348 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375774 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.260110 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375774 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.370055 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.265962 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.260110 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.265962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9003 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341436 9.290935 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.679632860147504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9397 % Double Excitation Contribution (+/-): 0.0051 % / 2.0553 % ||T1||/||T2|| : 6.8946 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 | 5 | | 0.985288 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052054 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063350 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056007 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059618 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063173 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197929 Printed all double excitations greater than 0.028708 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9659435002 Total MP2 energy: -8.0103197148 Total CC2 energy: -8.0104330063 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1531696 | 4.16796 | 33616.842 | 96.26 | | ^1A1 | 2 | 0.2486871 | 6.76712 | 54580.517 | 96.37 | | ^1A1 | 3 | 0.2701221 | 7.35040 | 59284.939 | 95.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1352733 | 3.68097 | 29689.056 | 99.49 | | ^3A1 | 2 | 0.2247720 | 6.11636 | 49331.753 | 99.32 | | ^3A1 | 3 | 0.2690246 | 7.32053 | 59044.077 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1899374 | 5.16846 | 41686.431 | 95.59 | | ^1B1 | 2 | 0.2756106 | 7.49975 | 60489.536 | 95.73 | | ^1B1 | 3 | 0.3541845 | 9.63785 | 77734.506 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1699316 | 4.62407 | 37295.674 | 99.45 | | ^3B1 | 2 | 0.2665714 | 7.25378 | 58505.654 | 99.01 | | ^3B1 | 3 | 0.3335046 | 9.07512 | 73195.794 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1899374 | 5.16846 | 41686.431 | 95.59 | | ^1B2 | 2 | 0.2756106 | 7.49975 | 60489.536 | 95.73 | | ^1B2 | 3 | 0.3541845 | 9.63785 | 77734.506 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1699316 | 4.62407 | 37295.674 | 99.45 | | ^3B2 | 2 | 0.2665714 | 7.25378 | 58505.654 | 99.01 | | ^3B2 | 3 | 0.3335046 | 9.07512 | 73195.794 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3490619 | 9.49846 | 76610.225 | 95.62 | | ^1A2 | 2 | 0.7067806 | 19.23248 | 155120.416 | 0.06 | | ^1A2 | 3 | 0.7864484 | 21.40035 | 172605.481 | 67.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3495632 | 9.51210 | 76720.245 | 99.22 | | ^3A2 | 2 | 0.7065734 | 19.22684 | 155074.931 | 0.00 | | ^3A2 | 3 | 0.7888943 | 21.46691 | 173142.279 | 96.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8572634009 2 ^1A1 -7.7617458692 3 ^1A1 -7.7403109471 1 ^3A1 -7.8751597140 2 ^3A1 -7.7856609987 3 ^3A1 -7.7414083958 1 ^1B1 -7.8204956490 2 ^1B1 -7.7348223989 3 ^1B1 -7.6562485323 1 ^3B1 -7.8405014099 2 ^3B1 -7.7438616301 3 ^3B1 -7.6769284252 1 ^1B2 -7.8204956490 2 ^1B2 -7.7348223989 3 ^1B2 -7.6562485323 1 ^3B2 -7.8405014099 2 ^3B2 -7.7438616301 3 ^3B2 -7.6769284252 1 ^1A2 -7.6613711356 2 ^1A2 -7.3036523813 3 ^1A2 -7.2239845623 1 ^3A2 -7.6608698481 2 ^3A2 -7.3038596228 3 ^3A2 -7.2215387299 Total SCF energy: -7.9659435002 Total RSTAR energy: -8.0104330063 Total CCSD energy: -8.0209612590 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1451066 | 3.94855 | 31847.210 | 91.69 | | ^1A1 | 2 | 0.2412418 | 6.56452 | 52946.461 | 92.16 | | ^1A1 | 3 | 0.2648417 | 7.20671 | 58126.039 | 92.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1323903 | 3.60252 | 29056.309 | 98.79 | | ^3A1 | 2 | 0.2215485 | 6.02864 | 48624.264 | 98.50 | | ^3A1 | 3 | 0.2636550 | 7.17442 | 57865.573 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1820128 | 4.95282 | 39947.181 | 91.18 | | ^1B1 | 2 | 0.2696087 | 7.33643 | 59172.266 | 91.86 | | ^1B1 | 3 | 0.3453277 | 9.39685 | 75790.679 | 91.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1650527 | 4.49131 | 36224.878 | 98.45 | | ^3B1 | 2 | 0.2618633 | 7.12566 | 57472.343 | 98.04 | | ^3B1 | 3 | 0.3273892 | 8.90871 | 71853.625 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1820128 | 4.95282 | 39947.181 | 91.18 | | ^1B2 | 2 | 0.2696087 | 7.33643 | 59172.266 | 91.86 | | ^1B2 | 3 | 0.3453277 | 9.39685 | 75790.679 | 91.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1650527 | 4.49131 | 36224.878 | 98.45 | | ^3B2 | 2 | 0.2618633 | 7.12566 | 57472.343 | 98.04 | | ^3B2 | 3 | 0.3273892 | 8.90871 | 71853.625 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3416214 | 9.29599 | 74977.222 | 91.37 | | ^1A2 | 2 | 0.5937263 | 16.15612 | 130307.870 | 2.23 | | ^1A2 | 3 | 0.7170186 | 19.51107 | 157367.388 | 7.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3414522 | 9.29139 | 74940.101 | 97.97 | | ^3A2 | 2 | 0.5856471 | 15.93627 | 128534.676 | 0.00 | | ^3A2 | 3 | 0.7016482 | 19.09282 | 153993.985 | 0.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8758546931 2 ^1A1 -7.7797194320 3 ^1A1 -7.7561195340 1 ^3A1 -7.8885709715 2 ^3A1 -7.7994128085 3 ^3A1 -7.7573063067 1 ^1B1 -7.8389485064 2 ^1B1 -7.7513525737 3 ^1B1 -7.6756335123 1 ^3B1 -7.8559085706 2 ^3B1 -7.7590979919 3 ^3B1 -7.6935720498 1 ^1B2 -7.8389485064 2 ^1B2 -7.7513525737 3 ^1B2 -7.6756335123 1 ^3B2 -7.8559085706 2 ^3B2 -7.7590979919 3 ^3B2 -7.6935720498 1 ^1A2 -7.6793398940 2 ^1A2 -7.4272349132 3 ^1A2 -7.3039426748 1 ^3A2 -7.6795090306 2 ^3A2 -7.4353141791 3 ^3A2 -7.3193130300 Total SCF energy: -7.9659435002 Total RSTAR energy: -8.0209612590 Total CC3 energy: -8.0210684326 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1448636 | 3.94194 | 31793.877 | 91.53 | | ^1A1 | 2 | 0.2412019 | 6.56344 | 52937.688 | 92.08 | | ^1A1 | 3 | 0.2647548 | 7.20434 | 58106.961 | 92.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1323899 | 3.60251 | 29056.234 | 98.76 | | ^3A1 | 2 | 0.2215682 | 6.02918 | 48628.598 | 98.48 | | ^3A1 | 3 | 0.2635962 | 7.17282 | 57852.684 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1818893 | 4.94946 | 39920.084 | 91.07 | | ^1B1 | 2 | 0.2695282 | 7.33424 | 59154.600 | 91.75 | | ^1B1 | 3 | 0.3452868 | 9.39573 | 75781.684 | 91.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1650089 | 4.49012 | 36215.262 | 98.43 | | ^3B1 | 2 | 0.2618264 | 7.12466 | 57464.249 | 98.01 | | ^3B1 | 3 | 0.3273694 | 8.90817 | 71849.276 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1818893 | 4.94946 | 39920.084 | 91.07 | | ^1B2 | 2 | 0.2695282 | 7.33424 | 59154.600 | 91.75 | | ^1B2 | 3 | 0.3452868 | 9.39573 | 75781.684 | 91.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1650089 | 4.49012 | 36215.262 | 98.43 | | ^3B2 | 2 | 0.2618264 | 7.12466 | 57464.249 | 98.01 | | ^3B2 | 3 | 0.3273694 | 8.90817 | 71849.276 | 98.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3415668 | 9.29451 | 74965.254 | 91.26 | | ^1A2 | 2 | 0.5890975 | 16.03016 | 129291.949 | 2.11 | | ^1A2 | 3 | 0.7125147 | 19.38851 | 156378.899 | 6.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3414356 | 9.29093 | 74936.446 | 97.94 | | ^3A2 | 2 | 0.5808629 | 15.80608 | 127484.667 | 0.00 | | ^3A2 | 3 | 0.6968059 | 18.96105 | 152931.226 | 0.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8762048679 2 ^1A1 -7.7798665771 3 ^1A1 -7.7563136363 1 ^3A1 -7.8886784868 2 ^3A1 -7.7995002346 3 ^3A1 -7.7574722059 1 ^1B1 -7.8391791431 2 ^1B1 -7.7515402391 3 ^1B1 -7.6757816720 1 ^3B1 -7.8560595548 2 ^3B1 -7.7592420489 3 ^3B1 -7.6936990415 1 ^1B2 -7.8391791431 2 ^1B2 -7.7515402391 3 ^1B2 -7.6757816720 1 ^3B2 -7.8560595548 2 ^3B2 -7.7592420489 3 ^3B2 -7.6936990415 1 ^1A2 -7.6795016004 2 ^1A2 -7.4319709607 3 ^1A2 -7.3085537343 1 ^3A2 -7.6796328601 2 ^3A2 -7.4402055468 3 ^3A2 -7.3242624917 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 624.083 105.470 Date and time (Linux) : Wed Oct 9 17:25:53 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 25 seconds Total wall time used in DALTON: 1 minute 46 seconds Date and time (Linux) : Wed Oct 9 17:25:53 2019 Host name : nazare066.cluster