************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:25:56 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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 -0.31400996 Isotope 1 1 : 0.00000000 0.00000000 2.18599004 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 -0.3140099553 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.542324 0.000000 1.000000 0.000000 IC 1.542324 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 327673.72 MHz ( 10.930019 cm-1) @ Nuclear repulsion energy : 1.200000000000 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 1.24396018 3.16183119 10.54673360 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 -2.492609 -0.579178 -0.165884 -0.066328 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:25:56 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.93648239560 6.87D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.951533 @ MULPOP Li 0.63; H -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97020142484 1.43D-01 -3.37D-02 2 0 0 0 Virial theorem: -V/T = 1.977347 @ MULPOP Li 0.39; H -0.39; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.97282735821 2.43D-02 -2.63D-03 2 0 0 0 Virial theorem: -V/T = 1.981372 @ MULPOP Li 0.30; H -0.30; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.97296377391 4.27D-03 -1.36D-04 2 0 0 0 Virial theorem: -V/T = 1.981728 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 5 -7.97297164548 9.55D-04 -7.87D-06 2 0 0 0 Virial theorem: -V/T = 1.981726 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 6 -7.97297215658 2.35D-04 -5.11D-07 2 0 0 0 Virial theorem: -V/T = 1.981741 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 7 -7.97297219071 2.83D-05 -3.41D-08 2 0 0 0 Virial theorem: -V/T = 1.981747 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 8 -7.97297219108 2.09D-06 -3.71D-10 2 0 0 0 Virial theorem: -V/T = 1.981748 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 9 -7.97297219108 3.50D-07 -1.37D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.972972191084 3.50D-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 -2.42471768 -0.31492066 0.00349288 0.06966297 0.10633925 0.20064234 0.23260011 0.27687836 0.38851428 0.46009474 0.61198871 0.72995615 0.78379270 0.83242545 0.95865536 1.22158004 1.33244744 1.77190487 2.87624310 3.73736180 3.99028577 4.67137417 2 B1 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612 0.74653727 0.76187693 0.95401142 1.45930400 3.74751411 4.50970094 3 B2 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612 0.74653727 0.76187693 0.95401142 1.45930400 3.74751411 4.50970094 4 A2 0.23260011 0.72995615 0.78379270 3.73736180 E(LUMO) : 0.00349288 au (symmetry 1) - E(HOMO) : -0.31492066 au (symmetry 1) ------------------------------------------ gap : 0.31841354 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.173 0.022 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.972972191084 @ Nuclear repulsion: 1.200000000000 @ Electronic energy: -9.172972191084 @ Final gradient norm: 0.000000349715 Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare078.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 0.9924 -0.0107 -0.0263 0.0095 0.0554 0.0825 0.0000 2 Li :s -0.0283 0.8052 0.1665 -0.0237 0.9230 0.7233 0.0000 3 Li :s -0.0167 -0.1401 -0.3781 0.7387 1.1358 0.4087 -0.0000 4 Li :s 0.0136 -0.3270 1.0857 -0.8100 -2.9153 -1.0259 -0.0000 5 Li :pz -0.1340 0.8299 -0.3541 0.1788 -0.5790 -0.2884 0.0000 6 Li :pz 0.0660 -0.3496 0.1103 1.2829 -0.4350 1.0516 0.0000 7 Li :pz 0.0521 -0.3090 -0.3906 -1.4818 0.5856 -0.3485 -0.0000 8 Li :dxx 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 0.1223 9 Li :dyy 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 -0.1223 10 Li :dzz -0.0060 0.0167 0.0203 -0.0509 -0.1098 0.0581 -0.0000 11 Li :dxx 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 -0.5824 12 Li :dyy 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 0.5824 13 Li :dzz 0.0027 -0.0092 -0.0183 0.2440 0.3901 -0.5036 0.0000 14 Li :fxxz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 0.0234 15 Li :fyyz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 -0.0234 16 Li :fzzz 0.0001 -0.0002 0.0000 -0.0193 0.0065 -0.0589 0.0000 17 H :s 0.0032 0.7681 -0.1138 0.1227 0.0034 -0.2913 0.0000 18 H :s 0.0338 -0.1204 0.0032 0.1380 0.0848 0.1260 -0.0000 19 H :s 0.0078 -0.0096 -0.0780 -0.7332 0.0969 0.1335 -0.0000 21 H :pz -0.0094 -0.0096 0.0034 -0.0200 -0.0565 0.0808 0.0000 24 H :dzz -0.0005 0.0033 0.0002 -0.0048 0.0003 -0.0165 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0101 0.1229 0.0586 0.1475 0.0000 2 Li :s 0.0370 -0.5108 -0.1550 0.3813 0.0000 3 Li :s 3.9691 1.3240 -5.0527 1.7735 -0.0000 4 Li :s -0.3764 -1.8186 -0.3944 -0.5098 -0.0000 5 Li :pz -0.9015 0.8413 -3.8431 0.5143 -0.0000 6 Li :pz 4.9130 -0.2265 -0.3636 1.2912 -0.0000 7 Li :pz -0.6611 -0.2546 1.5179 -0.4406 -0.0000 8 Li :dxx 0.0651 -0.1440 -0.1268 -0.4361 0.6080 9 Li :dyy 0.0651 -0.1440 -0.1268 -0.4361 -0.6080 10 Li :dzz -0.1480 -0.4575 0.0322 0.4207 -0.0000 11 Li :dxx -0.3150 0.6089 0.5472 0.2504 -0.3913 12 Li :dyy -0.3150 0.6089 0.5472 0.2504 0.3913 13 Li :dzz 1.3789 1.1357 -1.1053 0.0313 -0.0000 14 Li :fxxz -0.0237 0.1193 -0.2633 -0.0317 -0.2781 15 Li :fyyz -0.0237 0.1193 -0.2633 -0.0317 0.2781 16 Li :fzzz -0.0007 0.0670 -0.2376 -0.0814 -0.0000 17 H :s -0.5813 -0.3105 0.3452 0.0263 -0.0000 18 H :s 0.8489 0.6083 -1.0361 1.0594 -0.0000 19 H :s -5.7795 -1.4838 8.0159 -3.0292 0.0000 20 H :pz 0.0027 0.0154 0.0327 -0.0253 0.0000 21 H :pz -0.0073 -0.1536 -0.0005 0.2600 -0.0000 22 H :dxx -0.0275 -0.0134 0.0411 -0.0481 0.0038 23 H :dyy -0.0275 -0.0134 0.0411 -0.0481 -0.0038 24 H :dzz -0.0279 -0.0116 0.0292 -0.0567 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 0.0000 2 Li :px -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000 3 Li :px 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 -0.0000 4 Li :dxz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000 5 Li :dxz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000 6 Li :fxxx 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041 7 Li :fxyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124 8 Li :fxzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000 9 H :px 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 -0.0000 10 H :px 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000 11 H :dxz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 0.0000 Orbital 8 9 10 1 Li :px -5.7580 -2.6135 1.3837 2 Li :px 1.5338 1.5252 -0.7007 3 Li :px 2.6308 0.9669 -0.5355 4 Li :dxz 0.0879 -1.2473 0.3388 5 Li :dxz -0.0017 0.1256 -0.2019 6 Li :fxxx 0.4275 0.0915 -0.0500 7 Li :fxyy 0.4275 0.0915 -0.0500 8 Li :fxzz 0.4664 -0.6228 0.0092 9 H :px 0.0102 -0.1413 -0.3870 10 H :px -0.1309 2.0811 0.0028 11 H :dxz 0.0024 -0.0095 0.9824 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 -0.0000 2 Li :py -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000 3 Li :py 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 0.0000 4 Li :dyz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000 5 Li :dyz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000 6 Li :fxxy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124 7 Li :fyyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041 8 Li :fyzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000 9 H :py 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 0.0000 10 H :py 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000 11 H :dyz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 -0.0000 Orbital 8 9 10 1 Li :py -5.7580 -2.6135 1.3837 2 Li :py 1.5338 1.5252 -0.7007 3 Li :py 2.6308 0.9669 -0.5355 4 Li :dyz 0.0879 -1.2473 0.3388 5 Li :dyz -0.0017 0.1256 -0.2019 6 Li :fxxy 0.4275 0.0915 -0.0500 7 Li :fyyy 0.4275 0.0915 -0.0500 8 Li :fyzz 0.4664 -0.6228 0.0092 9 H :py 0.0102 -0.1413 -0.3870 10 H :py -0.1309 2.0811 0.0028 11 H :dyz 0.0024 -0.0095 0.9824 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2446 -1.2161 -0.8015 -0.1525 2 Li :dxy 1.1649 0.7827 0.4588 0.0483 3 Li :fxyz -0.0468 0.5561 -0.8342 -0.1948 4 H :dxy 0.0033 -0.0076 0.0170 1.0296 Total CPU time used in SIRIUS : 0.23 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4247 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -8.0010742186269734 Iter. 1: Coupled cluster CC2 energy : -8.0010717251948069 Iter. 2: Coupled cluster CC2 energy : -8.0011433491463677 Iter. 3: Coupled cluster CC2 energy : -8.0011464528811906 Iter. 4: Coupled cluster CC2 energy : -8.0011452223654995 Iter. 5: Coupled cluster CC2 energy : -8.0011456653552049 Iter. 6: Coupled cluster CC2 energy : -8.0011457089950717 Iter. 7: Coupled cluster CC2 energy : -8.0011457003303974 CC2 energy converged to within 0.10D-07 is -8.001145700330 Final 2-norm of the CC vector function: 1.59740721D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9729721911 Total MP2 energy: -8.0010742186 Total CC2 energy: -8.0011457003 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1535495065 4.1782946167 2 0.2478440705 6.7441802264 3 0.2694529360 7.3321873689 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.847596193829124 @@ 1 2 -7.753301629836906 @@ 1 3 -7.731692764295729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2082 % Double Excitation Contribution : 3.7918 % ||T1||/||T2|| : 5.0371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.900066 | | 1 1 | 2 1 | 2 | | -0.200771 | | 1 1 | 3 1 | 3 | | 0.308209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080080 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.100588 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.074940 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059625 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.064739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4108 % Double Excitation Contribution : 3.5892 % ||T1||/||T2|| : 5.1828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.892178 | | 1 1 | 3 1 | 3 | | 0.386469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055174 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.092814 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.057480 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.055707 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.074711 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.057421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9394 % Double Excitation Contribution : 4.0606 % ||T1||/||T2|| : 4.8607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.375097 | | 1 1 | 2 1 | 2 | | -0.324281 | | 1 1 | 3 1 | 3 | | 0.825694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042577 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085778 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081961 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068611 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.063027 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.063860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040302 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1352506040 3.6803561500 2 0.2236441965 6.0856681577 3 0.2681056152 7.2955249052 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.865895096333712 @@ 1 2 -7.777501503814644 @@ 1 3 -7.733040085088583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5000 % Double Excitation Contribution (+/-): 0.0000 % / 0.5000 % ||T1||/||T2|| : 14.1067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.853705 | | 1 1 | 2 1 | 2 | | -0.358285 | | 1 1 | 3 1 | 3 | | 0.241599 | | 1 1 | 4 1 | 4 | | 0.220308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.027445 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029577 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025763 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014218 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.031924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3240 % Double Excitation Contribution (+/-): 0.0000 % / 0.6760 % ||T1||/||T2|| : 12.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.285034 | | 1 1 | 2 1 | 2 | | 0.792800 | | 1 1 | 3 1 | 3 | | 0.419979 | | 1 1 | 6 1 | 6 | | -0.249251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045616 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017842 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021194 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025321 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9861 % Double Excitation Contribution (+/-): 0.0000 % / 1.0139 % ||T1||/||T2|| : 9.8806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.408478 | | 1 1 | 2 1 | 2 | | -0.264004 | | 1 1 | 3 1 | 3 | | 0.827851 | | 1 1 | 4 1 | 4 | | 0.207809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042196 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030274 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025163 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.022495 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041767 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.033057 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028608 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020139 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1894572340 5.1553935851 2 0.2748643422 7.4794392205 3 0.3530614751 9.6072914497 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.811688466354276 @@ 2 2 -7.726281358156440 @@ 2 3 -7.648084225192120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5582 % Double Excitation Contribution : 4.4418 % ||T1||/||T2|| : 4.6383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.825980 | | 2 1 | 2 1 | 2 | | -0.496722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079410 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088436 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.074044 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.062264 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.063394 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048726 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043944 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7229 % Double Excitation Contribution : 4.2771 % ||T1||/||T2|| : 4.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.515738 | | 2 1 | 2 1 | 2 | | 0.805034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050367 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069396 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049290 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.069501 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.076194 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071897 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.056279 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.066050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195676 Printed all double excitations greater than 0.041363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2236 % Double Excitation Contribution : 3.7764 % ||T1||/||T2|| : 5.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.966740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061658 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084097 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066490 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.082551 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042857 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.068173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038866 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697831189 4.6200336813 2 0.2657793404 7.2322237459 3 0.3318835545 9.0310109135 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.831362581410257 @@ 2 2 -7.735366359960353 @@ 2 3 -7.669262145866130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4508 % Double Excitation Contribution (+/-): 0.0000 % / 0.5492 % ||T1||/||T2|| : 13.4571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.739255 | | 2 1 | 2 1 | 2 | | -0.580960 | | 2 1 | 3 1 | 3 | | 0.279196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024356 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031132 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023904 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.024754 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025354 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016041 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0200 % Double Excitation Contribution (+/-): 0.0000 % / 0.9800 % ||T1||/||T2|| : 10.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.657172 | | 2 1 | 2 1 | 2 | | 0.678802 | | 2 1 | 3 1 | 3 | | -0.220061 | | 2 1 | 4 1 | 4 | | 0.205076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032388 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040586 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029676 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031132 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027204 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025985 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031592 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.022103 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022219 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.021879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2682 % Double Excitation Contribution (+/-): 0.0000 % / 0.7318 % ||T1||/||T2|| : 11.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.355490 | | 2 1 | 3 1 | 3 | | 0.916631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021285 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.018942 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.018241 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033052 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035725 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.028985 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.023900 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017109 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1894572340 5.1553935851 2 0.2748643422 7.4794392205 3 0.3530614751 9.6072914497 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.811688466354278 @@ 3 2 -7.726281358156441 @@ 3 3 -7.648084225192120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5582 % Double Excitation Contribution : 4.4418 % ||T1||/||T2|| : 4.6383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.825980 | | 3 1 | 2 1 | 2 | | -0.496722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079410 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088436 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.074044 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.062264 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.063394 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048726 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043944 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7229 % Double Excitation Contribution : 4.2771 % ||T1||/||T2|| : 4.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.515738 | | 3 1 | 2 1 | 2 | | 0.805034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050367 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069396 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049290 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.069501 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.076194 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071897 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.056279 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.066050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195676 Printed all double excitations greater than 0.041363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2236 % Double Excitation Contribution : 3.7764 % ||T1||/||T2|| : 5.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.966740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061658 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084097 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066490 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.082551 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042857 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.068173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038866 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697831189 4.6200336813 2 0.2657793404 7.2322237459 3 0.3318835545 9.0310109135 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.831362581410257 @@ 3 2 -7.735366359960353 @@ 3 3 -7.669262145866130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4508 % Double Excitation Contribution (+/-): 0.0000 % / 0.5492 % ||T1||/||T2|| : 13.4571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.739255 | | 3 1 | 2 1 | 2 | | -0.580960 | | 3 1 | 3 1 | 3 | | 0.279196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024356 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031132 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023904 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.024754 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025354 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016041 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0200 % Double Excitation Contribution (+/-): 0.0000 % / 0.9800 % ||T1||/||T2|| : 10.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.657172 | | 3 1 | 2 1 | 2 | | 0.678802 | | 3 1 | 3 1 | 3 | | -0.220061 | | 3 1 | 4 1 | 4 | | 0.205076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032388 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040586 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029676 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031132 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027204 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025985 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031592 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.022103 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022219 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.021879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2682 % Double Excitation Contribution (+/-): 0.0000 % / 0.7318 % ||T1||/||T2|| : 11.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.355490 | | 3 1 | 3 1 | 3 | | 0.916631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021285 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.018942 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.018241 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033052 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035725 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.028985 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.023900 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017109 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3479566354 9.4683816956 2 0.7020341991 19.1033223198 3 0.7846523001 21.3514752084 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.653189064881237 @@ 4 2 -7.299111501247898 @@ 4 3 -7.216493400259944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6075 % Double Excitation Contribution : 4.3925 % ||T1||/||T2|| : 4.6654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.974481 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.083575 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.093558 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.086909 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.068684 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.071450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0604 % Double Excitation Contribution : 99.9396 % ||T1||/||T2|| : 0.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.024051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004915 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9532 % Double Excitation Contribution : 48.0468 % ||T1||/||T2|| : 1.0399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.512703 | | 4 1 | 3 1 | 3 | | 0.500469 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.466738 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.466761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.144157 Printed all double excitations greater than 0.138632 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3484822934 9.4826855748 2 0.7018181817 19.0974441889 3 0.7881279633 21.4460528159 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.652663406978003 @@ 4 2 -7.299327518588886 @@ 4 3 -7.213017737034617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2246 % Double Excitation Contribution (+/-): 0.0000 % / 0.7754 % ||T1||/||T2|| : 11.3119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.991800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.035350 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.042385 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.035188 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.033504 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.035785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2141 % Double Excitation Contribution (+/-): 0.0000 % / 14.7859 % ||T1||/||T2|| : 2.4007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.560650 | | 4 1 | 3 1 | 3 | | -0.730341 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.265974 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.265977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.184623 Printed all double excitations greater than 0.076905 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0011457003303974 Iter. 1: Coupled cluster CCSD energy : -8.0065735563893359 Iter. 2: Coupled cluster CCSD energy : -8.0091928173902183 Iter. 3: Coupled cluster CCSD energy : -8.0092590834927435 Iter. 4: Coupled cluster CCSD energy : -8.0092958305179458 Iter. 5: Coupled cluster CCSD energy : -8.0092943769261939 Iter. 6: Coupled cluster CCSD energy : -8.0092946795855156 Iter. 7: Coupled cluster CCSD energy : -8.0092964220108129 Iter. 8: Coupled cluster CCSD energy : -8.0092968120956254 Iter. 9: Coupled cluster CCSD energy : -8.0092967112690303 Iter. 10: Coupled cluster CCSD energy : -8.0092966682186386 Iter. 11: Coupled cluster CCSD energy : -8.0092966610293992 CCSD energy converged to within 0.10D-07 is -8.009296661029 Final 2-norm of the CC vector function: 6.91462608D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9729721911 Total RSTAR energy: -8.0011457003 Total CCSD energy: -8.0092966610 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1450618622 3.9473340673 2 0.2399844675 6.5303095508 3 0.2637786387 7.1777818834 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.864234798800708 @@ 1 2 -7.769312193483548 @@ 1 3 -7.745518022352840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3473 % Double Excitation Contribution : 8.6527 % ||T1||/||T2|| : 3.2492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.872078 | | 1 1 | 2 1 | 2 | | -0.207160 | | 1 1 | 3 1 | 3 | | 0.303589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191152 Printed all double excitations greater than 0.058831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0164 % Double Excitation Contribution : 7.9836 % ||T1||/||T2|| : 3.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.862199 | | 1 1 | 3 1 | 3 | | 0.393518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1348 % Double Excitation Contribution : 7.8652 % ||T1||/||T2|| : 3.4226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.382210 | | 1 1 | 2 1 | 2 | | -0.326635 | | 1 1 | 3 1 | 3 | | 0.797609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091797 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105400 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.096188 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.095252 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.107689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191974 Printed all double excitations greater than 0.056090 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323833221 3.6023334408 2 0.2202017134 5.9919934264 3 0.2624453439 7.1415010859 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.876913338925730 @@ 1 2 -7.789094947653845 @@ 1 3 -7.746851317167436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.0000 % / 1.2371 % ||T1||/||T2|| : 8.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.860702 | | 1 1 | 2 1 | 2 | | -0.335045 | | 1 1 | 3 1 | 3 | | 0.257539 | | 1 1 | 4 1 | 4 | | 0.206512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4631 % Double Excitation Contribution (+/-): 0.0000 % / 1.5369 % ||T1||/||T2|| : 8.0042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.231021 | | 1 1 | 2 1 | 2 | | 0.807078 | | 1 1 | 3 1 | 3 | | 0.422212 | | 1 1 | 6 1 | 6 | | -0.244339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9070 % Double Excitation Contribution (+/-): 0.0000 % / 2.0930 % ||T1||/||T2|| : 6.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.412657 | | 1 1 | 2 1 | 2 | | -0.283156 | | 1 1 | 3 1 | 3 | | 0.815877 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045666 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042287 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033309 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031498 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030498 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053861 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.048085 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.047389 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028935 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811626823 4.9296873531 2 0.2684419046 7.3046758038 3 0.3439116741 9.3583126970 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.828133978709478 @@ 2 2 -7.740854756442528 @@ 2 3 -7.665384986975877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9124 % Double Excitation Contribution : 9.0876 % ||T1||/||T2|| : 3.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.794883 | | 2 1 | 2 1 | 2 | | -0.497836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190696 Printed all double excitations greater than 0.060291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6083 % Double Excitation Contribution : 8.3917 % ||T1||/||T2|| : 3.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.525431 | | 2 1 | 2 1 | 2 | | 0.772694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3534 % Double Excitation Contribution : 8.6466 % ||T1||/||T2|| : 3.2504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.938309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191158 Printed all double excitations greater than 0.058810 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1647645515 4.4834715160 2 0.2607760689 7.0960778045 3 0.3255292284 8.8581009046 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.844532109493627 @@ 2 2 -7.748520592098131 @@ 2 3 -7.683767432663939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3987 % Double Excitation Contribution (+/-): 0.0000 % / 1.6013 % ||T1||/||T2|| : 7.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.740958 | | 2 1 | 2 1 | 2 | | -0.577231 | | 2 1 | 3 1 | 3 | | 0.267416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution (+/-): 0.0000 % / 2.0075 % ||T1||/||T2|| : 6.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.645410 | | 2 1 | 2 1 | 2 | | 0.685960 | | 2 1 | 3 1 | 3 | | -0.207365 | | 2 1 | 4 1 | 4 | | 0.208176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1200 % Double Excitation Contribution (+/-): 0.0000 % / 1.8800 % ||T1||/||T2|| : 7.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.328329 | | 2 1 | 3 1 | 3 | | 0.920682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027422 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811626823 4.9296873531 2 0.2684419046 7.3046758038 3 0.3439116741 9.3583126970 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.828133978709479 @@ 3 2 -7.740854756442529 @@ 3 3 -7.665384986975877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9124 % Double Excitation Contribution : 9.0876 % ||T1||/||T2|| : 3.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.794883 | | 3 1 | 2 1 | 2 | | -0.497836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190696 Printed all double excitations greater than 0.060291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6083 % Double Excitation Contribution : 8.3917 % ||T1||/||T2|| : 3.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.525431 | | 3 1 | 2 1 | 2 | | 0.772694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3534 % Double Excitation Contribution : 8.6466 % ||T1||/||T2|| : 3.2504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.938309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191158 Printed all double excitations greater than 0.058810 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1647645515 4.4834715160 2 0.2607760689 7.0960778045 3 0.3255292284 8.8581009046 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.844532109493628 @@ 3 2 -7.748520592098131 @@ 3 3 -7.683767432663940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3987 % Double Excitation Contribution (+/-): 0.0000 % / 1.6013 % ||T1||/||T2|| : 7.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.740958 | | 3 1 | 2 1 | 2 | | -0.577231 | | 3 1 | 3 1 | 3 | | 0.267416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution (+/-): 0.0000 % / 2.0075 % ||T1||/||T2|| : 6.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.645410 | | 3 1 | 2 1 | 2 | | 0.685960 | | 3 1 | 3 1 | 3 | | -0.207365 | | 3 1 | 4 1 | 4 | | 0.208176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1200 % Double Excitation Contribution (+/-): 0.0000 % / 1.8800 % ||T1||/||T2|| : 7.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.328329 | | 3 1 | 3 1 | 3 | | 0.920682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027422 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3401494814 9.2559382283 2 0.5891517977 16.0316359246 3 0.7116438140 19.3648132440 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.669147179589771 @@ 4 2 -7.420144863350240 @@ 4 3 -7.297652847005867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1491 % Double Excitation Contribution : 8.8509 % ||T1||/||T2|| : 3.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.951082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190944 Printed all double excitations greater than 0.059501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0540 % Double Excitation Contribution : 97.9460 % ||T1||/||T2|| : 0.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.043562 | | 4 1 | 3 1 | 3 | | -0.133686 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8898 Printed all single excitations greater than 0.028663 Printed all double excitations greater than 0.197935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1760 % Double Excitation Contribution : 93.8240 % ||T1||/||T2|| : 0.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.089674 | | 4 1 | 3 1 | 3 | | 0.228737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.500403 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.464420 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.263706 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.263702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8158 Printed all single excitations greater than 0.049703 Printed all double excitations greater than 0.193726 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3400444072 9.2530790115 2 0.5812940156 15.8178147965 3 0.6957847087 18.9332650357 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.669252253876013 @@ 4 2 -7.428002645464580 @@ 4 3 -7.313511952336113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9125 % Double Excitation Contribution (+/-): 0.0000 % / 2.0875 % ||T1||/||T2|| : 6.8487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.348376 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9061 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 : 18.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7418 % Double Excitation Contribution (+/-): 0.0000 % / 99.2582 % ||T1||/||T2|| : 0.0864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.019360 | | 4 1 | 2 1 | 2 | | 0.060372 | | 4 1 | 3 1 | 3 | | 0.058272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.513711 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.334731 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.274185 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.513711 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334731 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.274185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.017225 Printed all double excitations greater than 0.199257 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0092966610293992 Iter. 1: Coupled cluster CC3 energy : -8.0092966681923237 CC3 energy converged to within 0.10D-07 is -8.009296668192 Final 2-norm of the CC vector function: 2.19329706D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9729721911 Total RSTAR energy: -8.0092966610 Total CC3 energy: -8.0092966682 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.263779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1450618719 3.9473343316 2 0.2399844666 6.5303095245 3 0.2637786415 7.1777819593 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.864234796250163 @@ 1 2 -7.769312201613920 @@ 1 3 -7.745518026726461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3473 % Double Excitation Contribution : 8.6527 % ||T1||/||T2|| : 3.2492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.872078 | | 1 1 | 2 1 | 2 | | -0.207160 | | 1 1 | 3 1 | 3 | | 0.303589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191152 Printed all double excitations greater than 0.058831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0164 % Double Excitation Contribution : 7.9836 % ||T1||/||T2|| : 3.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.862199 | | 1 1 | 3 1 | 3 | | 0.393518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1348 % Double Excitation Contribution : 7.8652 % ||T1||/||T2|| : 3.4226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.382210 | | 1 1 | 2 1 | 2 | | -0.326635 | | 1 1 | 3 1 | 3 | | 0.797609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091797 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105400 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.096188 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.095252 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.107689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191974 Printed all double excitations greater than 0.056090 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= 0.263779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145062 3.947334 2 0.239984 6.530310 3 0.263779 7.177782 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 -7.745518026726461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3473 % Double Excitation Contribution : 8.6527 % ||T1||/||T2|| : 3.2492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.872078 | | 1 1 | 2 1 | 2 | | -0.207160 | | 1 1 | 3 1 | 3 | | 0.303589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191152 Printed all double excitations greater than 0.058831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0164 % Double Excitation Contribution : 7.9836 % ||T1||/||T2|| : 3.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.862199 | | 1 1 | 3 1 | 3 | | 0.393518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1348 % Double Excitation Contribution : 7.8652 % ||T1||/||T2|| : 3.4226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.382210 | | 1 1 | 2 1 | 2 | | -0.326635 | | 1 1 | 3 1 | 3 | | 0.797609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091797 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105400 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.096188 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.095252 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.107689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191974 Printed all double excitations greater than 0.056090 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= 0.239984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145062 3.947334 2 0.239984 6.530310 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 -7.769312201613920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3473 % Double Excitation Contribution : 8.6527 % ||T1||/||T2|| : 3.2492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.872078 | | 1 1 | 2 1 | 2 | | -0.207160 | | 1 1 | 3 1 | 3 | | 0.303589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191152 Printed all double excitations greater than 0.058831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0164 % Double Excitation Contribution : 7.9836 % ||T1||/||T2|| : 3.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.862199 | | 1 1 | 3 1 | 3 | | 0.393518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056510 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145062 3.947334 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.864234796250162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3473 % Double Excitation Contribution : 8.6527 % ||T1||/||T2|| : 3.2492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.872078 | | 1 1 | 2 1 | 2 | | -0.207160 | | 1 1 | 3 1 | 3 | | 0.303589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191152 Printed all double excitations greater than 0.058831 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.262445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323833179 3.6023333266 2 0.2202017219 5.9919936588 3 0.2624453469 7.1415011673 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.876913350282120 @@ 1 2 -7.789094946272955 @@ 1 3 -7.746851321338899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.0000 % / 1.2371 % ||T1||/||T2|| : 8.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.860702 | | 1 1 | 2 1 | 2 | | -0.335045 | | 1 1 | 3 1 | 3 | | 0.257539 | | 1 1 | 4 1 | 4 | | 0.206512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4631 % Double Excitation Contribution (+/-): 0.0000 % / 1.5369 % ||T1||/||T2|| : 8.0042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.231021 | | 1 1 | 2 1 | 2 | | 0.807078 | | 1 1 | 3 1 | 3 | | 0.422212 | | 1 1 | 6 1 | 6 | | -0.244339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9070 % Double Excitation Contribution (+/-): 0.0000 % / 2.0930 % ||T1||/||T2|| : 6.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.412657 | | 1 1 | 2 1 | 2 | | -0.283156 | | 1 1 | 3 1 | 3 | | 0.815877 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045666 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042287 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033309 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031498 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030498 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053861 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.048085 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.047389 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028935 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= 0.262445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132383 3.602333 2 0.220202 5.991994 3 0.262445 7.141501 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 -7.746851321338900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.0000 % / 1.2371 % ||T1||/||T2|| : 8.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.860702 | | 1 1 | 2 1 | 2 | | -0.335045 | | 1 1 | 3 1 | 3 | | 0.257539 | | 1 1 | 4 1 | 4 | | 0.206512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4631 % Double Excitation Contribution (+/-): 0.0000 % / 1.5369 % ||T1||/||T2|| : 8.0042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.231021 | | 1 1 | 2 1 | 2 | | 0.807078 | | 1 1 | 3 1 | 3 | | 0.422212 | | 1 1 | 6 1 | 6 | | -0.244339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9070 % Double Excitation Contribution (+/-): 0.0000 % / 2.0930 % ||T1||/||T2|| : 6.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.412657 | | 1 1 | 2 1 | 2 | | -0.283156 | | 1 1 | 3 1 | 3 | | 0.815877 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045666 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042287 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033309 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031498 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030498 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053861 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.048085 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.047389 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028935 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= 0.220202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132383 3.602333 2 0.220202 5.991994 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.789094946272956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.0000 % / 1.2371 % ||T1||/||T2|| : 8.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.860702 | | 1 1 | 2 1 | 2 | | -0.335045 | | 1 1 | 3 1 | 3 | | 0.257539 | | 1 1 | 4 1 | 4 | | 0.206512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4631 % Double Excitation Contribution (+/-): 0.0000 % / 1.5369 % ||T1||/||T2|| : 8.0042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.231021 | | 1 1 | 2 1 | 2 | | 0.807078 | | 1 1 | 3 1 | 3 | | 0.422212 | | 1 1 | 6 1 | 6 | | -0.244339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024794 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132383 3.602333 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.876913350282120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.0000 % / 1.2371 % ||T1||/||T2|| : 8.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.860702 | | 1 1 | 2 1 | 2 | | -0.335045 | | 1 1 | 3 1 | 3 | | 0.257539 | | 1 1 | 4 1 | 4 | | 0.206512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.343912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811626844 4.9296874089 2 0.2684419066 7.3046758575 3 0.3439116752 9.3583127275 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.828133983822129 @@ 2 2 -7.740854761630362 @@ 2 3 -7.665384993016622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9124 % Double Excitation Contribution : 9.0876 % ||T1||/||T2|| : 3.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.794883 | | 2 1 | 2 1 | 2 | | -0.497836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190696 Printed all double excitations greater than 0.060291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6083 % Double Excitation Contribution : 8.3917 % ||T1||/||T2|| : 3.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.525431 | | 2 1 | 2 1 | 2 | | 0.772694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3534 % Double Excitation Contribution : 8.6466 % ||T1||/||T2|| : 3.2504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.938309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191158 Printed all double excitations greater than 0.058810 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= 0.343912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181163 4.929687 2 0.268442 7.304676 3 0.343912 9.358313 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 -7.665384993016622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9124 % Double Excitation Contribution : 9.0876 % ||T1||/||T2|| : 3.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.794883 | | 2 1 | 2 1 | 2 | | -0.497836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190696 Printed all double excitations greater than 0.060291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6083 % Double Excitation Contribution : 8.3917 % ||T1||/||T2|| : 3.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.525431 | | 2 1 | 2 1 | 2 | | 0.772694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3534 % Double Excitation Contribution : 8.6466 % ||T1||/||T2|| : 3.2504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.938309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191158 Printed all double excitations greater than 0.058810 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= 0.268442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181163 4.929687 2 0.268442 7.304676 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.740854761630361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9124 % Double Excitation Contribution : 9.0876 % ||T1||/||T2|| : 3.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.794883 | | 2 1 | 2 1 | 2 | | -0.497836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190696 Printed all double excitations greater than 0.060291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6083 % Double Excitation Contribution : 8.3917 % ||T1||/||T2|| : 3.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.525431 | | 2 1 | 2 1 | 2 | | 0.772694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181163 4.929687 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.828133983822129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9124 % Double Excitation Contribution : 9.0876 % ||T1||/||T2|| : 3.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.794883 | | 2 1 | 2 1 | 2 | | -0.497836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190696 Printed all double excitations greater than 0.060291 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.325529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1647645549 4.4834716081 2 0.2607760719 7.0960778840 3 0.3255292330 8.8581010307 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.844532113273294 @@ 2 2 -7.748520596338092 @@ 2 3 -7.683767435194470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3987 % Double Excitation Contribution (+/-): 0.0000 % / 1.6013 % ||T1||/||T2|| : 7.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.740958 | | 2 1 | 2 1 | 2 | | -0.577231 | | 2 1 | 3 1 | 3 | | 0.267416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution (+/-): 0.0000 % / 2.0075 % ||T1||/||T2|| : 6.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.645410 | | 2 1 | 2 1 | 2 | | 0.685960 | | 2 1 | 3 1 | 3 | | -0.207365 | | 2 1 | 4 1 | 4 | | 0.208176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1200 % Double Excitation Contribution (+/-): 0.0000 % / 1.8800 % ||T1||/||T2|| : 7.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.328329 | | 2 1 | 3 1 | 3 | | 0.920682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027422 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= 0.325529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164765 4.483472 2 0.260776 7.096078 3 0.325529 8.858101 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 -7.683767435194471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3987 % Double Excitation Contribution (+/-): 0.0000 % / 1.6013 % ||T1||/||T2|| : 7.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.740958 | | 2 1 | 2 1 | 2 | | -0.577231 | | 2 1 | 3 1 | 3 | | 0.267416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution (+/-): 0.0000 % / 2.0075 % ||T1||/||T2|| : 6.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.645410 | | 2 1 | 2 1 | 2 | | 0.685960 | | 2 1 | 3 1 | 3 | | -0.207365 | | 2 1 | 4 1 | 4 | | 0.208176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1200 % Double Excitation Contribution (+/-): 0.0000 % / 1.8800 % ||T1||/||T2|| : 7.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.328329 | | 2 1 | 3 1 | 3 | | 0.920682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027422 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= 0.260776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164765 4.483472 2 0.260776 7.096078 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.748520596338092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3987 % Double Excitation Contribution (+/-): 0.0000 % / 1.6013 % ||T1||/||T2|| : 7.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.740958 | | 2 1 | 2 1 | 2 | | -0.577231 | | 2 1 | 3 1 | 3 | | 0.267416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution (+/-): 0.0000 % / 2.0075 % ||T1||/||T2|| : 6.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.645410 | | 2 1 | 2 1 | 2 | | 0.685960 | | 2 1 | 3 1 | 3 | | -0.207365 | | 2 1 | 4 1 | 4 | | 0.208176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164765 4.483472 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.844532113273294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3987 % Double Excitation Contribution (+/-): 0.0000 % / 1.6013 % ||T1||/||T2|| : 7.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.740958 | | 2 1 | 2 1 | 2 | | -0.577231 | | 2 1 | 3 1 | 3 | | 0.267416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025308 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.343912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811626844 4.9296874089 2 0.2684419066 7.3046758575 3 0.3439116752 9.3583127275 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.828133983822129 @@ 3 2 -7.740854761630361 @@ 3 3 -7.665384993016623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9124 % Double Excitation Contribution : 9.0876 % ||T1||/||T2|| : 3.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.794883 | | 3 1 | 2 1 | 2 | | -0.497836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190696 Printed all double excitations greater than 0.060291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6083 % Double Excitation Contribution : 8.3917 % ||T1||/||T2|| : 3.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.525431 | | 3 1 | 2 1 | 2 | | 0.772694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3534 % Double Excitation Contribution : 8.6466 % ||T1||/||T2|| : 3.2504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.938309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191158 Printed all double excitations greater than 0.058810 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= 0.343912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181163 4.929687 2 0.268442 7.304676 3 0.343912 9.358313 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 -7.665384993016624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9124 % Double Excitation Contribution : 9.0876 % ||T1||/||T2|| : 3.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.794883 | | 3 1 | 2 1 | 2 | | -0.497836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190696 Printed all double excitations greater than 0.060291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6083 % Double Excitation Contribution : 8.3917 % ||T1||/||T2|| : 3.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.525431 | | 3 1 | 2 1 | 2 | | 0.772694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3534 % Double Excitation Contribution : 8.6466 % ||T1||/||T2|| : 3.2504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.938309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191158 Printed all double excitations greater than 0.058810 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= 0.268442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181163 4.929687 2 0.268442 7.304676 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.740854761630361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9124 % Double Excitation Contribution : 9.0876 % ||T1||/||T2|| : 3.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.794883 | | 3 1 | 2 1 | 2 | | -0.497836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190696 Printed all double excitations greater than 0.060291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6083 % Double Excitation Contribution : 8.3917 % ||T1||/||T2|| : 3.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.525431 | | 3 1 | 2 1 | 2 | | 0.772694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181163 4.929687 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.828133983822129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9124 % Double Excitation Contribution : 9.0876 % ||T1||/||T2|| : 3.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.794883 | | 3 1 | 2 1 | 2 | | -0.497836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190696 Printed all double excitations greater than 0.060291 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.325529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1647645549 4.4834716081 2 0.2607760719 7.0960778840 3 0.3255292330 8.8581010307 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.844532113273294 @@ 3 2 -7.748520596338091 @@ 3 3 -7.683767435194472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3987 % Double Excitation Contribution (+/-): 0.0000 % / 1.6013 % ||T1||/||T2|| : 7.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.740958 | | 3 1 | 2 1 | 2 | | -0.577231 | | 3 1 | 3 1 | 3 | | 0.267416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution (+/-): 0.0000 % / 2.0075 % ||T1||/||T2|| : 6.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.645410 | | 3 1 | 2 1 | 2 | | 0.685960 | | 3 1 | 3 1 | 3 | | -0.207365 | | 3 1 | 4 1 | 4 | | 0.208176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1200 % Double Excitation Contribution (+/-): 0.0000 % / 1.8800 % ||T1||/||T2|| : 7.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.328329 | | 3 1 | 3 1 | 3 | | 0.920682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027422 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= 0.325529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164765 4.483472 2 0.260776 7.096078 3 0.325529 8.858101 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 -7.683767435194472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3987 % Double Excitation Contribution (+/-): 0.0000 % / 1.6013 % ||T1||/||T2|| : 7.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.740958 | | 3 1 | 2 1 | 2 | | -0.577231 | | 3 1 | 3 1 | 3 | | 0.267416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution (+/-): 0.0000 % / 2.0075 % ||T1||/||T2|| : 6.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.645410 | | 3 1 | 2 1 | 2 | | 0.685960 | | 3 1 | 3 1 | 3 | | -0.207365 | | 3 1 | 4 1 | 4 | | 0.208176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1200 % Double Excitation Contribution (+/-): 0.0000 % / 1.8800 % ||T1||/||T2|| : 7.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.328329 | | 3 1 | 3 1 | 3 | | 0.920682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027422 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= 0.260776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164765 4.483472 2 0.260776 7.096078 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.748520596338091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3987 % Double Excitation Contribution (+/-): 0.0000 % / 1.6013 % ||T1||/||T2|| : 7.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.740958 | | 3 1 | 2 1 | 2 | | -0.577231 | | 3 1 | 3 1 | 3 | | 0.267416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution (+/-): 0.0000 % / 2.0075 % ||T1||/||T2|| : 6.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.645410 | | 3 1 | 2 1 | 2 | | 0.685960 | | 3 1 | 3 1 | 3 | | -0.207365 | | 3 1 | 4 1 | 4 | | 0.208176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164765 4.483472 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.844532113273294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3987 % Double Excitation Contribution (+/-): 0.0000 % / 1.6013 % ||T1||/||T2|| : 7.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.740958 | | 3 1 | 2 1 | 2 | | -0.577231 | | 3 1 | 3 1 | 3 | | 0.267416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025308 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.711644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3401494833 9.2559382798 2 0.5891518048 16.0316361173 3 0.7116438209 19.3648134313 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.669147184859300 @@ 4 2 -7.420144863433758 @@ 4 3 -7.297652847285890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1491 % Double Excitation Contribution : 8.8509 % ||T1||/||T2|| : 3.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.951082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190944 Printed all double excitations greater than 0.059501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0540 % Double Excitation Contribution : 97.9460 % ||T1||/||T2|| : 0.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.043562 | | 4 1 | 3 1 | 3 | | -0.133686 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8898 Printed all single excitations greater than 0.028663 Printed all double excitations greater than 0.197935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1760 % Double Excitation Contribution : 93.8240 % ||T1||/||T2|| : 0.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.089674 | | 4 1 | 3 1 | 3 | | 0.228737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.500403 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.464420 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.263706 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.263702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8158 Printed all single excitations greater than 0.049703 Printed all double excitations greater than 0.193726 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= 0.711644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340149 9.255938 2 0.589152 16.031636 3 0.711644 19.364813 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.297652847285890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1491 % Double Excitation Contribution : 8.8509 % ||T1||/||T2|| : 3.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.951082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190944 Printed all double excitations greater than 0.059501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0540 % Double Excitation Contribution : 97.9460 % ||T1||/||T2|| : 0.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.043562 | | 4 1 | 3 1 | 3 | | -0.133686 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8898 Printed all single excitations greater than 0.028663 Printed all double excitations greater than 0.197935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1760 % Double Excitation Contribution : 93.8240 % ||T1||/||T2|| : 0.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.089674 | | 4 1 | 3 1 | 3 | | 0.228737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.500403 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.464420 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.263706 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.263702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8158 Printed all single excitations greater than 0.049703 Printed all double excitations greater than 0.193726 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= 0.589152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340149 9.255938 2 0.589152 16.031636 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.420144863433758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1491 % Double Excitation Contribution : 8.8509 % ||T1||/||T2|| : 3.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.951082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190944 Printed all double excitations greater than 0.059501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0540 % Double Excitation Contribution : 97.9460 % ||T1||/||T2|| : 0.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.043562 | | 4 1 | 3 1 | 3 | | -0.133686 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8898 Printed all single excitations greater than 0.028663 Printed all double excitations greater than 0.197935 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340149 9.255938 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.669147184859300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1491 % Double Excitation Contribution : 8.8509 % ||T1||/||T2|| : 3.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.951082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190944 Printed all double excitations greater than 0.059501 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.695785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3400444106 9.2530791066 2 0.5812940227 15.8178149914 3 0.6957847159 18.9332652305 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.669252257545062 @@ 4 2 -7.428002645464564 @@ 4 3 -7.313511952339030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9125 % Double Excitation Contribution (+/-): 0.0000 % / 2.0875 % ||T1||/||T2|| : 6.8487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.348376 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9061 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 : 18.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7418 % Double Excitation Contribution (+/-): 0.0000 % / 99.2582 % ||T1||/||T2|| : 0.0864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.019360 | | 4 1 | 2 1 | 2 | | 0.060372 | | 4 1 | 3 1 | 3 | | 0.058272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.513711 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.334731 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.274185 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.513711 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334731 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.274185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.017225 Printed all double excitations greater than 0.199257 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= 0.695785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340044 9.253079 2 0.581294 15.817815 3 0.695785 18.933265 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.313511952339030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9125 % Double Excitation Contribution (+/-): 0.0000 % / 2.0875 % ||T1||/||T2|| : 6.8487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.348376 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9061 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 : 18.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7418 % Double Excitation Contribution (+/-): 0.0000 % / 99.2582 % ||T1||/||T2|| : 0.0864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.019360 | | 4 1 | 2 1 | 2 | | 0.060372 | | 4 1 | 3 1 | 3 | | 0.058272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.513711 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.334731 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.274185 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.513711 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334731 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.274185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.017225 Printed all double excitations greater than 0.199257 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= 0.581294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340044 9.253079 2 0.581294 15.817815 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.428002645464564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9125 % Double Excitation Contribution (+/-): 0.0000 % / 2.0875 % ||T1||/||T2|| : 6.8487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.348376 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9061 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= 0.340044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340044 9.253079 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.669252257545062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9125 % Double Excitation Contribution (+/-): 0.0000 % / 2.0875 % ||T1||/||T2|| : 6.8487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028896 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9729721911 Total MP2 energy: -8.0010742186 Total CC2 energy: -8.0011457003 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1535495 | 4.17829 | 33700.221 | 96.21 | | ^1A1 | 2 | 0.2478441 | 6.74418 | 54395.486 | 96.41 | | ^1A1 | 3 | 0.2694529 | 7.33219 | 59138.083 | 95.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1352506 | 3.68036 | 29684.076 | 99.50 | | ^3A1 | 2 | 0.2236442 | 6.08567 | 49084.227 | 99.32 | | ^3A1 | 3 | 0.2681056 | 7.29552 | 58842.381 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1894572 | 5.15539 | 41581.056 | 95.56 | | ^1B1 | 2 | 0.2748643 | 7.47944 | 60325.750 | 95.72 | | ^1B1 | 3 | 0.3530615 | 9.60729 | 77488.036 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1697831 | 4.62003 | 37263.087 | 99.45 | | ^3B1 | 2 | 0.2657793 | 7.23222 | 58331.822 | 99.02 | | ^3B1 | 3 | 0.3318836 | 9.03101 | 72840.020 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1894572 | 5.15539 | 41581.056 | 95.56 | | ^1B2 | 2 | 0.2748643 | 7.47944 | 60325.750 | 95.72 | | ^1B2 | 3 | 0.3530615 | 9.60729 | 77488.036 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1697831 | 4.62003 | 37263.087 | 99.45 | | ^3B2 | 2 | 0.2657793 | 7.23222 | 58331.822 | 99.02 | | ^3B2 | 3 | 0.3318836 | 9.03101 | 72840.020 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3479566 | 9.46838 | 76367.654 | 95.61 | | ^1A2 | 2 | 0.7020342 | 19.10332 | 154078.696 | 0.06 | | ^1A2 | 3 | 0.7846523 | 21.35148 | 172211.273 | 51.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3484823 | 9.48269 | 76483.022 | 99.22 | | ^3A2 | 2 | 0.7018182 | 19.09744 | 154031.285 | 0.00 | | ^3A2 | 3 | 0.7881280 | 21.44605 | 172974.093 | 85.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8475961938 2 ^1A1 -7.7533016298 3 ^1A1 -7.7316927643 1 ^3A1 -7.8658950963 2 ^3A1 -7.7775015038 3 ^3A1 -7.7330400851 1 ^1B1 -7.8116884664 2 ^1B1 -7.7262813582 3 ^1B1 -7.6480842252 1 ^3B1 -7.8313625814 2 ^3B1 -7.7353663600 3 ^3B1 -7.6692621459 1 ^1B2 -7.8116884664 2 ^1B2 -7.7262813582 3 ^1B2 -7.6480842252 1 ^3B2 -7.8313625814 2 ^3B2 -7.7353663600 3 ^3B2 -7.6692621459 1 ^1A2 -7.6531890649 2 ^1A2 -7.2991115012 3 ^1A2 -7.2164934003 1 ^3A2 -7.6526634070 2 ^3A2 -7.2993275186 3 ^3A2 -7.2130177370 Total SCF energy: -7.9729721911 Total RSTAR energy: -8.0011457003 Total CCSD energy: -8.0092966610 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1450619 | 3.94733 | 31837.398 | 91.35 | | ^1A1 | 2 | 0.2399845 | 6.53031 | 52670.502 | 92.02 | | ^1A1 | 3 | 0.2637786 | 7.17778 | 57892.719 | 92.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1323833 | 3.60233 | 29054.781 | 98.76 | | ^3A1 | 2 | 0.2202017 | 5.99199 | 48328.689 | 98.46 | | ^3A1 | 3 | 0.2624453 | 7.14150 | 57600.095 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 | | ^1B1 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 | | ^1B1 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1647646 | 4.48347 | 36161.639 | 98.40 | | ^3B1 | 2 | 0.2607761 | 7.09608 | 57233.731 | 97.99 | | ^3B1 | 3 | 0.3255292 | 8.85810 | 71445.407 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 | | ^1B2 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 | | ^1B2 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1647646 | 4.48347 | 36161.639 | 98.40 | | ^3B2 | 2 | 0.2607761 | 7.09608 | 57233.731 | 97.99 | | ^3B2 | 3 | 0.3255292 | 8.85810 | 71445.407 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3401495 | 9.25594 | 74654.181 | 91.15 | | ^1A2 | 2 | 0.5891518 | 16.03164 | 129303.872 | 2.05 | | ^1A2 | 3 | 0.7116438 | 19.36481 | 156187.762 | 6.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3400444 | 9.25308 | 74631.120 | 97.91 | | ^3A2 | 2 | 0.5812940 | 15.81781 | 127579.289 | 0.00 | | ^3A2 | 3 | 0.6957847 | 18.93327 | 152707.091 | 0.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8642347988 2 ^1A1 -7.7693121935 3 ^1A1 -7.7455180224 1 ^3A1 -7.8769133389 2 ^3A1 -7.7890949477 3 ^3A1 -7.7468513172 1 ^1B1 -7.8281339787 2 ^1B1 -7.7408547564 3 ^1B1 -7.6653849870 1 ^3B1 -7.8445321095 2 ^3B1 -7.7485205921 3 ^3B1 -7.6837674327 1 ^1B2 -7.8281339787 2 ^1B2 -7.7408547564 3 ^1B2 -7.6653849870 1 ^3B2 -7.8445321095 2 ^3B2 -7.7485205921 3 ^3B2 -7.6837674327 1 ^1A2 -7.6691471796 2 ^1A2 -7.4201448634 3 ^1A2 -7.2976528470 1 ^3A2 -7.6692522539 2 ^3A2 -7.4280026455 3 ^3A2 -7.3135119523 Total SCF energy: -7.9729721911 Total RSTAR energy: -8.0092966610 Total CC3 energy: -8.0092966682 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1450619 | 3.94733 | 31837.401 | 91.35 | | ^1A1 | 2 | 0.2399845 | 6.53031 | 52670.502 | 92.02 | | ^1A1 | 3 | 0.2637786 | 7.17778 | 57892.720 | 92.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1323833 | 3.60233 | 29054.780 | 98.76 | | ^3A1 | 2 | 0.2202017 | 5.99199 | 48328.691 | 98.46 | | ^3A1 | 3 | 0.2624453 | 7.14150 | 57600.095 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 | | ^1B1 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 | | ^1B1 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1647646 | 4.48347 | 36161.640 | 98.40 | | ^3B1 | 2 | 0.2607761 | 7.09608 | 57233.732 | 97.99 | | ^3B1 | 3 | 0.3255292 | 8.85810 | 71445.408 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 | | ^1B2 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 | | ^1B2 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1647646 | 4.48347 | 36161.640 | 98.40 | | ^3B2 | 2 | 0.2607761 | 7.09608 | 57233.732 | 97.99 | | ^3B2 | 3 | 0.3255292 | 8.85810 | 71445.408 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3401495 | 9.25594 | 74654.182 | 91.15 | | ^1A2 | 2 | 0.5891518 | 16.03164 | 129303.874 | 2.05 | | ^1A2 | 3 | 0.7116438 | 19.36481 | 156187.764 | 6.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3400444 | 9.25308 | 74631.121 | 97.91 | | ^3A2 | 2 | 0.5812940 | 15.81781 | 127579.290 | 0.00 | | ^3A2 | 3 | 0.6957847 | 18.93327 | 152707.093 | 0.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8642347963 2 ^1A1 -7.7693122016 3 ^1A1 -7.7455180267 1 ^3A1 -7.8769133503 2 ^3A1 -7.7890949463 3 ^3A1 -7.7468513213 1 ^1B1 -7.8281339838 2 ^1B1 -7.7408547616 3 ^1B1 -7.6653849930 1 ^3B1 -7.8445321133 2 ^3B1 -7.7485205963 3 ^3B1 -7.6837674352 1 ^1B2 -7.8281339838 2 ^1B2 -7.7408547616 3 ^1B2 -7.6653849930 1 ^3B2 -7.8445321133 2 ^3B2 -7.7485205963 3 ^3B2 -7.6837674352 1 ^1A2 -7.6691471849 2 ^1A2 -7.4201448634 3 ^1A2 -7.2976528473 1 ^3A2 -7.6692522575 2 ^3A2 -7.4280026455 3 ^3A2 -7.3135119523 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 272.793 43.061 Date and time (Linux) : Wed Oct 9 17:26:40 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 33 seconds Total wall time used in DALTON: 43.18 seconds Date and time (Linux) : Wed Oct 9 17:26:40 2019 Host name : nazare078.cluster