************************************************************************ *************** 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 17:25:53 2019 Host name : nazare076.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 2.200 ******************************************************************* *********** 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 -0.27632876 Isotope 1 1 : 0.00000000 0.00000000 1.92367124 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 -0.2763287607 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.194376 0.000000 1.000000 0.000000 IC 1.194376 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 423132.39 MHz ( 14.114177 cm-1) @ Nuclear repulsion energy : 1.363636363636 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 1.09468496 2.78241145 9.28112557 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 0.29 seconds Total CPU time used in HERMIT: 0.31 seconds Total wall time used in HERMIT: 0.06 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 -2.503074 -0.571649 -0.163485 -0.065792 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 17:25:53 2019 Host name : nazare076.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 ) CPU time used in FORMSUP is 0.11 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.91241790808 7.04D-01 -7.91D+00 2 0 0 0 Virial theorem: -V/T = 1.936720 @ MULPOP Li 0.60; H -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.94228219433 1.43D-01 -2.99D-02 2 0 0 0 Virial theorem: -V/T = 1.961686 @ MULPOP Li 0.28; H -0.28; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.94492716731 3.00D-02 -2.64D-03 2 0 0 0 Virial theorem: -V/T = 1.965190 @ MULPOP Li 0.18; H -0.18; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.94518303907 7.17D-03 -2.56D-04 2 0 0 0 Virial theorem: -V/T = 1.965629 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 5 -7.94521014995 1.59D-03 -2.71D-05 2 0 0 0 Virial theorem: -V/T = 1.965697 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 6 -7.94521172305 2.87D-04 -1.57D-06 2 0 0 0 Virial theorem: -V/T = 1.965734 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 7 -7.94521176689 2.32D-05 -4.38D-08 2 0 0 0 Virial theorem: -V/T = 1.965742 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 8 -7.94521176706 2.69D-06 -1.76D-10 2 0 0 0 Virial theorem: -V/T = 1.965743 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 9 -7.94521176707 3.73D-07 -2.61D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.945211767067 3.73D-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 -2.41950534 -0.32032648 0.00543806 0.06748515 0.10790407 0.20503792 0.23441072 0.26424716 0.38805119 0.49425533 0.62914239 0.73383519 0.78606355 0.81275775 1.00322541 1.33053828 1.35282648 1.86906493 2.88271770 3.75992456 4.09917343 4.71995108 2 B1 0.03670596 0.12733892 0.23846250 0.37688398 0.72883357 0.73539729 0.76552556 0.95605107 1.54431016 3.75003831 4.59180006 3 B2 0.03670596 0.12733892 0.23846250 0.37688398 0.72883357 0.73539729 0.76552556 0.95605107 1.54431016 3.75003831 4.59180006 4 A2 0.23441072 0.73383519 0.78606355 3.75992456 E(LUMO) : 0.00543806 au (symmetry 1) - E(HOMO) : -0.32032648 au (symmetry 1) ------------------------------------------ gap : 0.32576454 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.204 0.026 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.945211767067 @ Nuclear repulsion: 1.363636363636 @ Electronic energy: -9.308848130704 @ Final gradient norm: 0.000000373308 Date and time (Linux) : Wed Oct 9 17:25:53 2019 Host name : nazare076.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 0.9901 -0.0125 -0.0264 0.0094 -0.0525 -0.0920 0.0000 2 Li :s -0.0333 0.9231 0.1351 0.0208 -0.8977 -0.7274 0.0000 3 Li :s -0.0277 -0.1563 -0.3409 1.1839 -1.0464 -0.1145 0.0000 4 Li :s 0.0153 -0.3924 1.1255 -0.9506 2.8653 1.0230 -0.0000 5 Li :pz -0.1422 1.0186 -0.3426 0.3062 0.7410 0.3098 0.0000 6 Li :pz 0.0699 -0.4411 0.1290 1.3200 0.3887 -0.8494 -0.0000 7 Li :pz 0.0554 -0.3856 -0.4094 -1.5358 -0.7008 0.3016 -0.0000 8 Li :dxx 0.0059 -0.0199 0.0235 0.0053 0.0405 0.1426 0.1240 9 Li :dyy 0.0059 -0.0199 0.0235 0.0053 0.0405 0.1426 -0.1240 10 Li :dzz -0.0041 0.0235 0.0206 -0.0455 0.1081 -0.0517 -0.0000 11 Li :dxx 0.0042 -0.0218 -0.0814 -0.0305 -0.2811 -0.4027 -0.5835 12 Li :dyy 0.0042 -0.0218 -0.0814 -0.0305 -0.2811 -0.4027 0.5835 13 Li :dzz 0.0039 -0.0120 -0.0181 0.2897 -0.4139 0.5920 0.0000 14 Li :fxxz 0.0032 -0.0098 -0.0016 -0.0140 -0.0228 0.0849 0.0236 15 Li :fyyz 0.0032 -0.0098 -0.0016 -0.0140 -0.0228 0.0849 -0.0236 16 Li :fzzz 0.0004 0.0011 0.0010 -0.0021 -0.0118 0.0787 0.0000 17 H :s 0.0184 0.8195 -0.1140 0.0924 0.0374 0.2849 -0.0000 18 H :s 0.0298 -0.1773 0.0029 0.2001 -0.1793 -0.0308 0.0000 19 H :s 0.0049 -0.0752 -0.1135 -1.2148 -0.0531 -0.6892 -0.0000 21 H :pz -0.0082 -0.0098 0.0047 -0.0170 0.0646 -0.1056 0.0000 24 H :dzz -0.0004 0.0054 0.0000 -0.0068 0.0011 0.0163 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0216 0.1151 -0.0950 0.1526 0.0000 2 Li :s 0.0981 -0.5785 -0.1088 0.5073 0.0000 3 Li :s -5.3348 0.9110 7.5384 2.2914 0.0000 4 Li :s 0.5066 -1.8087 0.2850 -0.6228 -0.0000 5 Li :pz 0.5787 0.2951 4.2159 1.2265 0.0000 6 Li :pz -4.7931 -0.2320 0.7612 0.9638 -0.0000 7 Li :pz 0.8280 -0.0048 -1.8153 -0.7615 -0.0000 8 Li :dxx -0.0757 -0.1077 0.1786 -0.4848 0.6053 9 Li :dyy -0.0757 -0.1077 0.1786 -0.4848 -0.6053 10 Li :dzz 0.1321 -0.4398 -0.0742 0.4036 -0.0000 11 Li :dxx 0.3241 0.6631 -0.6102 0.2223 -0.3889 12 Li :dyy 0.3241 0.6631 -0.6102 0.2223 0.3889 13 Li :dzz -1.3317 1.0493 1.2063 -0.0526 0.0000 14 Li :fxxz -0.0284 0.1258 0.3554 -0.0351 -0.2806 15 Li :fyyz -0.0284 0.1258 0.3554 -0.0351 0.2806 16 Li :fzzz -0.0534 0.0750 0.2940 -0.1236 0.0000 17 H :s 0.6552 -0.3509 -0.3402 0.0554 -0.0000 18 H :s -1.0058 0.7808 1.3181 0.8777 -0.0000 19 H :s 6.8535 -1.0703 -10.5458 -3.1172 -0.0000 20 H :pz -0.0021 0.0183 -0.0299 -0.0268 -0.0000 21 H :pz 0.0173 -0.1691 -0.0599 0.2931 0.0000 22 H :dxx 0.0320 -0.0166 -0.0405 -0.0448 0.0040 23 H :dyy 0.0320 -0.0166 -0.0405 -0.0448 -0.0040 24 H :dzz 0.0327 -0.0140 -0.0361 -0.0548 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3500 -0.2996 0.2039 -3.6009 -0.1632 0.8490 0.0000 2 Li :px -0.4880 -1.6157 0.0823 4.0561 0.0393 -0.5551 -0.0000 3 Li :px 1.0149 1.2449 -0.1494 0.6212 0.0777 -0.2978 0.0000 4 Li :dxz 0.0243 -0.0153 -0.2979 0.0890 0.6943 1.4079 0.0000 5 Li :dxz -0.0917 0.1851 1.1513 0.0013 -0.5676 -0.7417 -0.0000 6 Li :fxxx 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 -0.2041 7 Li :fxyy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 0.6124 8 Li :fxzz 0.0207 0.0526 -0.0653 -0.2139 -0.5834 0.4868 0.0000 9 H :px 0.0019 -0.0022 0.0018 -0.0088 -0.0228 0.0443 -0.0000 10 H :px -0.0032 -0.0103 0.0916 0.0005 0.2810 -0.3777 -0.0000 11 H :dxz 0.0003 -0.0023 -0.0124 0.0082 -0.0019 0.0289 0.0000 Orbital 8 9 10 1 Li :px -5.6093 -4.4202 1.8976 2 Li :px 1.4520 2.5024 -0.8775 3 Li :px 2.5745 1.6505 -0.7588 4 Li :dxz 0.1290 -1.5263 0.2922 5 Li :dxz -0.0141 0.2523 -0.1927 6 Li :fxxx 0.4255 0.1221 -0.0711 7 Li :fxyy 0.4255 0.1221 -0.0711 8 Li :fxzz 0.4699 -0.5964 -0.0667 9 H :px 0.0136 -0.1431 -0.3832 10 H :px -0.1753 2.3557 0.0298 11 H :dxz -0.0044 -0.0141 0.9946 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3500 -0.2996 0.2039 -3.6009 -0.1632 0.8490 0.0000 2 Li :py -0.4880 -1.6157 0.0823 4.0561 0.0393 -0.5551 -0.0000 3 Li :py 1.0149 1.2449 -0.1494 0.6212 0.0777 -0.2978 0.0000 4 Li :dyz 0.0243 -0.0153 -0.2979 0.0890 0.6943 1.4079 0.0000 5 Li :dyz -0.0917 0.1851 1.1513 0.0013 -0.5676 -0.7417 -0.0000 6 Li :fxxy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 0.6124 7 Li :fyyy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 -0.2041 8 Li :fyzz 0.0207 0.0526 -0.0653 -0.2139 -0.5834 0.4868 0.0000 9 H :py 0.0019 -0.0022 0.0018 -0.0088 -0.0228 0.0443 -0.0000 10 H :py -0.0032 -0.0103 0.0916 0.0005 0.2810 -0.3777 -0.0000 11 H :dyz 0.0003 -0.0023 -0.0124 0.0082 -0.0019 0.0289 0.0000 Orbital 8 9 10 1 Li :py -5.6093 -4.4202 1.8976 2 Li :py 1.4520 2.5024 -0.8775 3 Li :py 2.5745 1.6505 -0.7588 4 Li :dyz 0.1290 -1.5263 0.2922 5 Li :dyz -0.0141 0.2523 -0.1927 6 Li :fxxy 0.4255 0.1221 -0.0711 7 Li :fyyy 0.4255 0.1221 -0.0711 8 Li :fyzz 0.4699 -0.5964 -0.0667 9 H :py 0.0136 -0.1431 -0.3832 10 H :py -0.1753 2.3557 0.0298 11 H :dyz -0.0044 -0.0141 0.9946 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2480 -1.2106 -0.8104 -0.2028 2 Li :dxy 1.1669 0.7778 0.4632 0.0769 3 Li :fxyz -0.0471 0.5611 -0.8327 -0.2120 4 H :dxy 0.0051 -0.0081 0.0239 1.0395 Total CPU time used in SIRIUS : 0.30 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 17:25:53 2019 Host name : nazare076.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 -2.4195 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 : -7.9737869640426844 Iter. 1: Coupled cluster CC2 energy : -7.9737848646108889 Iter. 2: Coupled cluster CC2 energy : -7.9738469351063745 Iter. 3: Coupled cluster CC2 energy : -7.9738492425450973 Iter. 4: Coupled cluster CC2 energy : -7.9738481923466891 Iter. 5: Coupled cluster CC2 energy : -7.9738485801678811 Iter. 6: Coupled cluster CC2 energy : -7.9738486043423178 Iter. 7: Coupled cluster CC2 energy : -7.9738485990619612 CC2 energy converged to within 0.10D-07 is -7.973848599062 Final 2-norm of the CC vector function: 1.29917255D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9452117671 Total MP2 energy: -7.9737869640 Total CC2 energy: -7.9738485991 +--------------------------------------------+ ! 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 0.1562168829 4.2508776215 2 0.2504911935 6.8162121065 3 0.2730997899 7.4314233102 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.817631716130659 @@ 1 2 -7.723357405600678 @@ 1 3 -7.700748809178389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3712 % Double Excitation Contribution : 3.6288 % ||T1||/||T2|| : 5.1534 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 | | 0.891116 | | 1 1 | 2 1 | 2 | | -0.202499 | | 1 1 | 3 1 | 3 | | -0.330741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074566 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095386 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.072861 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.064674 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.061600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196338 Printed all double excitations greater than 0.038099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3026 % Double Excitation Contribution : 3.6974 % ||T1||/||T2|| : 5.1035 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 | | 0.901912 | | 1 1 | 3 1 | 3 | | -0.354080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054813 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.093061 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.050805 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.056964 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086493 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196268 Printed all double excitations greater than 0.038457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9770 % Double Excitation Contribution : 4.0230 % ||T1||/||T2|| : 4.8844 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 | | 0.395058 | | 1 1 | 2 1 | 2 | | 0.286419 | | 1 1 | 3 1 | 3 | | 0.828365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043737 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.080106 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.080205 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.067188 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.068901 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.061557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040115 -------------------------- 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 0.1378298622 3.7505413372 2 0.2266765342 6.1681822644 3 0.2722281730 7.4077054088 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.836018736814973 @@ 1 2 -7.747172064829950 @@ 1 3 -7.701620426043290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5079 % Double Excitation Contribution (+/-): 0.0000 % / 0.4921 % ||T1||/||T2|| : 14.2202 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 | | 0.843671 | | 1 1 | 2 1 | 2 | | -0.358957 | | 1 1 | 3 1 | 3 | | -0.266885 | | 1 1 | 4 1 | 4 | | -0.213141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026024 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028404 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027892 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014224 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3094 % Double Excitation Contribution (+/-): 0.0000 % / 0.6906 % ||T1||/||T2|| : 11.9914 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 | | 0.293630 | | 1 1 | 2 1 | 2 | | 0.792989 | | 1 1 | 3 1 | 3 | | -0.394455 | | 1 1 | 6 1 | 6 | | 0.285270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045153 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017467 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.017865 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021958 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.027911 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.026504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9859 % Double Excitation Contribution (+/-): 0.0000 % / 1.0141 % ||T1||/||T2|| : 9.8796 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 | | 0.421852 | | 1 1 | 2 1 | 2 | | 0.234242 | | 1 1 | 3 1 | 3 | | 0.836701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040339 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030015 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024440 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.025566 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040671 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032613 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.032207 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020141 ******************************************************************************* -------------------------- 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 0.1929146074 5.2494735007 2 0.2787005140 7.5838267647 3 0.3570316051 9.7153241809 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.780933991698023 @@ 2 2 -7.695148085109244 @@ 2 3 -7.616816993983633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6546 % Double Excitation Contribution : 4.3454 % ||T1||/||T2|| : 4.6918 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 | | 0.815463 | | 2 1 | 2 1 | 2 | | -0.513492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075311 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085132 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.071460 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068369 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060311 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047371 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043703 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7567 % Double Excitation Contribution : 4.2433 % ||T1||/||T2|| : 4.7504 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 | | 0.532360 | | 2 1 | 2 1 | 2 | | 0.792608 | | 2 1 | 4 1 | 4 | | 0.200303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051251 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070577 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.056382 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.064907 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071935 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.068586 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061436 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.062428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2040 % Double Excitation Contribution : 3.7960 % ||T1||/||T2|| : 5.0343 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 | | 0.966521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060218 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083748 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064991 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.090276 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042813 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038967 ******************************************************************************* -------------------------- 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 0.1712809216 4.6607909645 2 0.2686716654 7.3109279127 3 0.3376659249 9.1883572172 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.802567677497438 @@ 2 2 -7.705176933693719 @@ 2 3 -7.636182674156122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4697 % Double Excitation Contribution (+/-): 0.0000 % / 0.5303 % ||T1||/||T2|| : 13.6956 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 | | 0.717842 | | 2 1 | 2 1 | 2 | | -0.602227 | | 2 1 | 3 1 | 3 | | 0.274986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022565 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029324 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022668 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.026550 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023531 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016043 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.015269 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0092 % Double Excitation Contribution (+/-): 0.0000 % / 0.9908 % ||T1||/||T2|| : 9.9964 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 | | 0.680947 | | 2 1 | 2 1 | 2 | | 0.653366 | | 2 1 | 3 1 | 3 | | -0.210033 | | 2 1 | 4 1 | 4 | | 0.218995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032335 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040814 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030337 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035752 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027203 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024112 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.029822 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.020758 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.023583 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.019914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2632 % Double Excitation Contribution (+/-): 0.0000 % / 0.7368 % ||T1||/||T2|| : 11.6072 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 | | 0.353375 | | 2 1 | 3 1 | 3 | | 0.918006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020589 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018191 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.019565 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032176 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035287 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029034 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.027789 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017167 ******************************************************************************* -------------------------- 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 0.1929146074 5.2494735007 2 0.2787005140 7.5838267647 3 0.3570316051 9.7153241809 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.780933991698023 @@ 3 2 -7.695148085109242 @@ 3 3 -7.616816993983634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6546 % Double Excitation Contribution : 4.3454 % ||T1||/||T2|| : 4.6918 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 | | 0.815463 | | 3 1 | 2 1 | 2 | | -0.513492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075311 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085132 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.071460 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068369 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060311 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047371 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043703 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7567 % Double Excitation Contribution : 4.2433 % ||T1||/||T2|| : 4.7504 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 | | 0.532360 | | 3 1 | 2 1 | 2 | | 0.792608 | | 3 1 | 4 1 | 4 | | 0.200303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051251 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070577 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.056382 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.064907 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071935 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.068586 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061436 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.062428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2040 % Double Excitation Contribution : 3.7960 % ||T1||/||T2|| : 5.0343 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 | | 0.966521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060218 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083748 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064991 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.090276 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042813 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038967 ******************************************************************************* -------------------------- 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 0.1712809216 4.6607909645 2 0.2686716654 7.3109279127 3 0.3376659249 9.1883572172 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.802567677497438 @@ 3 2 -7.705176933693717 @@ 3 3 -7.636182674156122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4697 % Double Excitation Contribution (+/-): 0.0000 % / 0.5303 % ||T1||/||T2|| : 13.6956 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 | | 0.717842 | | 3 1 | 2 1 | 2 | | -0.602227 | | 3 1 | 3 1 | 3 | | 0.274986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022565 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029324 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022668 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.026550 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023531 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016043 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.015269 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0092 % Double Excitation Contribution (+/-): 0.0000 % / 0.9908 % ||T1||/||T2|| : 9.9964 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 | | 0.680947 | | 3 1 | 2 1 | 2 | | 0.653366 | | 3 1 | 3 1 | 3 | | -0.210033 | | 3 1 | 4 1 | 4 | | 0.218995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032335 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040814 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030337 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035752 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027203 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024112 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.029822 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.020758 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.023583 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.019914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2632 % Double Excitation Contribution (+/-): 0.0000 % / 0.7368 % ||T1||/||T2|| : 11.6072 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 | | 0.353375 | | 3 1 | 3 1 | 3 | | 0.918006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020589 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018191 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.019565 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032176 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035287 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029034 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.027789 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017167 ******************************************************************************* -------------------------- 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 0.3517836278 9.5725194556 2 0.7142590562 19.4359776029 3 0.7891054567 21.4726517656 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.622064971235259 @@ 4 2 -7.259589542891907 @@ 4 3 -7.184743142318569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6549 % Double Excitation Contribution : 4.3451 % ||T1||/||T2|| : 4.6920 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 | | 0.974503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.080217 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091276 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.084664 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.076595 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.068890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.041690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0548 % Double Excitation Contribution : 99.9452 % ||T1||/||T2|| : 0.0234 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 | | 0.022692 | | 4 1 | 3 1 | 3 | | 0.004879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004682 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6185 % Double Excitation Contribution : 20.3815 % ||T1||/||T2|| : 1.9765 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 | | 0.634749 | | 4 1 | 3 1 | 3 | | 0.621415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.263847 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.263890 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.119066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.178458 Printed all double excitations greater than 0.090292 ******************************************************************************* -------------------------- 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 0.3522541320 9.5853225260 2 0.7140648834 19.4306938940 3 0.7894095421 21.4809263482 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.621594467038964 @@ 4 2 -7.259783715627652 @@ 4 3 -7.184439056996509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2270 % Double Excitation Contribution (+/-): 0.0000 % / 0.7730 % ||T1||/||T2|| : 11.3296 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 | | 0.991489 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033867 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.041316 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.034302 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.037083 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.034427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4307 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 : 21.4809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5839 % Double Excitation Contribution (+/-): 0.0000 % / 1.4161 % ||T1||/||T2|| : 8.3437 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 | | -0.575728 | | 4 1 | 3 1 | 3 | | -0.805060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060419 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.060430 | | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.028183 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.025011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023800 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 : -7.9738485990619612 Iter. 1: Coupled cluster CCSD energy : -7.9793586617550449 Iter. 2: Coupled cluster CCSD energy : -7.9820133595269169 Iter. 3: Coupled cluster CCSD energy : -7.9820820092952927 Iter. 4: Coupled cluster CCSD energy : -7.9821184595265828 Iter. 5: Coupled cluster CCSD energy : -7.9821160626284913 Iter. 6: Coupled cluster CCSD energy : -7.9821166248888673 Iter. 7: Coupled cluster CCSD energy : -7.9821186460546718 Iter. 8: Coupled cluster CCSD energy : -7.9821189826631604 Iter. 9: Coupled cluster CCSD energy : -7.9821188794662001 Iter. 10: Coupled cluster CCSD energy : -7.9821188356919723 Iter. 11: Coupled cluster CCSD energy : -7.9821188270176933 CCSD energy converged to within 0.10D-07 is -7.982118827018 Final 2-norm of the CC vector function: 8.08206859D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9452117671 Total RSTAR energy: -7.9738485991 Total CCSD energy: -7.9821188270 +--------------------------------------------+ ! 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 0.1477942101 4.0216850338 2 0.2425626624 6.6004658024 3 0.2675110583 7.2793461880 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.834324616965005 @@ 1 2 -7.739556164585020 @@ 1 3 -7.714607768711334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5696 % Double Excitation Contribution : 8.4304 % ||T1||/||T2|| : 3.2957 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 | | 0.863913 | | 1 1 | 2 1 | 2 | | -0.208330 | | 1 1 | 3 1 | 3 | | -0.325088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091138 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130984 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.111702 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.110806 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.110126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9270 % Double Excitation Contribution : 8.0730 % ||T1||/||T2|| : 3.3745 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 | | 0.871494 | | 1 1 | 3 1 | 3 | | -0.363155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077887 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114900 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090067 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.137427 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191757 Printed all double excitations greater than 0.056826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2284 % Double Excitation Contribution : 7.7716 % ||T1||/||T2|| : 3.4449 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 | | 0.400380 | | 1 1 | 2 1 | 2 | | 0.291069 | | 1 1 | 3 1 | 3 | | 0.800913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085890 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.055788 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.103439 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093136 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.103667 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.103208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192071 Printed all double excitations greater than 0.055755 -------------------------- 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 0.1351616408 3.6779353393 2 0.2230359842 6.0691178599 3 0.2665220181 7.2524330351 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.846957186181224 @@ 1 2 -7.759082842774144 @@ 1 3 -7.715596808911713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7920 % Double Excitation Contribution (+/-): 0.0000 % / 1.2080 % ||T1||/||T2|| : 9.0434 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 | | 0.851186 | | 1 1 | 2 1 | 2 | | -0.335572 | | 1 1 | 3 1 | 3 | | -0.281504 | | 1 1 | 4 1 | 4 | | -0.200715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036355 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039183 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046113 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050135 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4411 % Double Excitation Contribution (+/-): 0.0000 % / 1.5589 % ||T1||/||T2|| : 7.9465 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 | | 0.239900 | | 1 1 | 2 1 | 2 | | 0.808568 | | 1 1 | 3 1 | 3 | | -0.395669 | | 1 1 | 6 1 | 6 | | 0.280267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057583 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029411 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025083 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035245 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.039357 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045025 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025239 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.026648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9152 % Double Excitation Contribution (+/-): 0.0000 % / 2.0848 % ||T1||/||T2|| : 6.8531 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 | | 0.426484 | | 1 1 | 2 1 | 2 | | 0.252368 | | 1 1 | 3 1 | 3 | | 0.823785 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043407 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042732 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032023 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035316 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030339 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051938 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046439 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052130 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028878 ******************************************************************************* -------------------------- 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 0.1845793621 5.0226599396 2 0.2723610299 7.4113206279 3 0.3476447750 9.4598955400 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.797539464906293 @@ 2 2 -7.709757797137498 @@ 2 3 -7.634474052058864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0420 % Double Excitation Contribution : 8.9580 % ||T1||/||T2|| : 3.1880 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 | | 0.784946 | | 2 1 | 2 1 | 2 | | -0.513495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7059 % Double Excitation Contribution : 8.2941 % ||T1||/||T2|| : 3.3252 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 | | 0.540748 | | 2 1 | 2 1 | 2 | | 0.761195 | | 2 1 | 4 1 | 4 | | 0.197270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3350 % Double Excitation Contribution : 8.6650 % ||T1||/||T2|| : 3.2466 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 | | 0.937999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191139 Printed all double excitations greater than 0.058873 ******************************************************************************* -------------------------- 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 0.1665190079 4.5312127030 2 0.2637683360 7.1775015332 3 0.3310522059 9.0083887686 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.815599819090909 @@ 2 2 -7.718350491022979 @@ 2 3 -7.651066621106239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0000 % / 1.5503 % ||T1||/||T2|| : 7.9688 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 | | 0.721088 | | 2 1 | 2 1 | 2 | | -0.597291 | | 2 1 | 3 1 | 3 | | 0.264403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0000 % / 1.9960 % ||T1||/||T2|| : 7.0072 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 | | 0.667650 | | 2 1 | 2 1 | 2 | | 0.662001 | | 2 1 | 3 1 | 3 | | -0.200004 | | 2 1 | 4 1 | 4 | | 0.221589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1063 % Double Excitation Contribution (+/-): 0.0000 % / 1.8937 % ||T1||/||T2|| : 7.1976 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 | | 0.329052 | | 2 1 | 3 1 | 3 | | 0.920882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027523 ******************************************************************************* -------------------------- 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 0.1845793621 5.0226599396 2 0.2723610299 7.4113206279 3 0.3476447750 9.4598955400 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.797539464906293 @@ 3 2 -7.709757797137498 @@ 3 3 -7.634474052058863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0420 % Double Excitation Contribution : 8.9580 % ||T1||/||T2|| : 3.1880 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 | | 0.784946 | | 3 1 | 2 1 | 2 | | -0.513495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7059 % Double Excitation Contribution : 8.2941 % ||T1||/||T2|| : 3.3252 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 | | 0.540748 | | 3 1 | 2 1 | 2 | | 0.761195 | | 3 1 | 4 1 | 4 | | 0.197270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3350 % Double Excitation Contribution : 8.6650 % ||T1||/||T2|| : 3.2466 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 | | 0.937999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191139 Printed all double excitations greater than 0.058873 ******************************************************************************* -------------------------- 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 0.1665190079 4.5312127030 2 0.2637683360 7.1775015332 3 0.3310522059 9.0083887686 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.815599819090910 @@ 3 2 -7.718350491022979 @@ 3 3 -7.651066621106239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0000 % / 1.5503 % ||T1||/||T2|| : 7.9688 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 | | 0.721088 | | 3 1 | 2 1 | 2 | | -0.597291 | | 3 1 | 3 1 | 3 | | 0.264403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0000 % / 1.9960 % ||T1||/||T2|| : 7.0072 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 | | 0.667650 | | 3 1 | 2 1 | 2 | | 0.662001 | | 3 1 | 3 1 | 3 | | -0.200004 | | 3 1 | 4 1 | 4 | | 0.221589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1063 % Double Excitation Contribution (+/-): 0.0000 % / 1.8937 % ||T1||/||T2|| : 7.1976 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 | | 0.329052 | | 3 1 | 3 1 | 3 | | 0.920882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027523 ******************************************************************************* -------------------------- 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 0.3438502113 9.3566402109 2 0.5944418711 16.1755861444 3 0.7193977192 19.5758077367 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.638268615696876 @@ 4 2 -7.387676955938160 @@ 4 3 -7.262721107825509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1942 % Double Excitation Contribution : 8.8058 % ||T1||/||T2|| : 3.2181 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 | | 0.951048 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101286 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.122733 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108921 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.124674 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.119665 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.062478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190991 Printed all double excitations greater than 0.059349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5354 % Double Excitation Contribution : 97.4646 % ||T1||/||T2|| : 0.1613 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 | | -0.049721 | | 4 1 | 2 1 | 2 | | -0.039035 | | 4 1 | 3 1 | 3 | | -0.146002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.316309 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.365193 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.237512 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.365195 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.369546 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.249890 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.237513 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.249890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8754 Printed all single excitations greater than 0.031846 Printed all double excitations greater than 0.197448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7964 % Double Excitation Contribution : 92.2036 % ||T1||/||T2|| : 0.2908 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 | | 0.113441 | | 4 1 | 3 1 | 3 | | 0.251597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.484496 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.208780 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.208704 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.434670 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.235822 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.201724 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.235815 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.201726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8829 Printed all single excitations greater than 0.055844 Printed all double excitations greater than 0.192045 ******************************************************************************* -------------------------- 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 0.3437721094 9.3545149484 2 0.5863897487 15.9564767494 3 0.7048158368 19.1790145311 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.638346717658989 @@ 4 2 -7.395729078291770 @@ 4 3 -7.277302990266246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0000 % / 2.0710 % ||T1||/||T2|| : 6.8765 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 | | 0.985065 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051488 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062639 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054748 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.063853 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061864 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.031854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9565 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 | -0.319207 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.371542 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.247178 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.371542 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.386057 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.265283 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.247178 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.265283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8888 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8584 % Double Excitation Contribution (+/-): 0.0000 % / 99.1416 % ||T1||/||T2|| : 0.0930 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 | | -0.018635 | | 4 1 | 2 1 | 2 | | 0.067103 | | 4 1 | 3 1 | 3 | | 0.061072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.510173 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.310365 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.304699 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.510173 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.310365 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.304699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.018529 Printed all double excitations greater than 0.199140 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 : -7.9821188270176933 Iter. 1: Coupled cluster CC3 energy : -7.9821188346969469 CC3 energy converged to within 0.10D-07 is -7.982118834697 Final 2-norm of the CC vector function: 2.38851871D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9452117671 Total RSTAR energy: -7.9821188270 Total CC3 energy: -7.9821188347 +--------------------------------------------+ ! 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= 0.267511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1477942190 4.0216852759 2 0.2425626614 6.6004657732 3 0.2675110612 7.2793462667 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.834324615746940 @@ 1 2 -7.739556173340327 @@ 1 3 -7.714607773498680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5696 % Double Excitation Contribution : 8.4304 % ||T1||/||T2|| : 3.2957 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 | | 0.863913 | | 1 1 | 2 1 | 2 | | -0.208330 | | 1 1 | 3 1 | 3 | | -0.325088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091138 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130984 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.111702 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.110806 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.110126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9270 % Double Excitation Contribution : 8.0730 % ||T1||/||T2|| : 3.3745 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 | | 0.871494 | | 1 1 | 3 1 | 3 | | -0.363155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077887 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114900 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090067 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.137427 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191757 Printed all double excitations greater than 0.056826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2284 % Double Excitation Contribution : 7.7716 % ||T1||/||T2|| : 3.4449 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 | | 0.400380 | | 1 1 | 2 1 | 2 | | 0.291069 | | 1 1 | 3 1 | 3 | | 0.800913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085890 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.055788 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.103439 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093136 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.103667 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.103208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192071 Printed all double excitations greater than 0.055755 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= 0.267511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147794 4.021685 2 0.242563 6.600466 3 0.267511 7.279346 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 -7.714607773498679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5696 % Double Excitation Contribution : 8.4304 % ||T1||/||T2|| : 3.2957 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 | | 0.863913 | | 1 1 | 2 1 | 2 | | -0.208330 | | 1 1 | 3 1 | 3 | | -0.325088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091138 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130984 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.111702 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.110806 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.110126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9270 % Double Excitation Contribution : 8.0730 % ||T1||/||T2|| : 3.3745 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 | | 0.871494 | | 1 1 | 3 1 | 3 | | -0.363155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077887 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114900 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090067 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.137427 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191757 Printed all double excitations greater than 0.056826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2284 % Double Excitation Contribution : 7.7716 % ||T1||/||T2|| : 3.4449 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 | | 0.400380 | | 1 1 | 2 1 | 2 | | 0.291069 | | 1 1 | 3 1 | 3 | | 0.800913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085890 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.055788 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.103439 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093136 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.103667 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.103208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192071 Printed all double excitations greater than 0.055755 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= 0.242563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147794 4.021685 2 0.242563 6.600466 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 -7.739556173340327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5696 % Double Excitation Contribution : 8.4304 % ||T1||/||T2|| : 3.2957 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 | | 0.863913 | | 1 1 | 2 1 | 2 | | -0.208330 | | 1 1 | 3 1 | 3 | | -0.325088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091138 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130984 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.111702 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.110806 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.110126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9270 % Double Excitation Contribution : 8.0730 % ||T1||/||T2|| : 3.3745 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 | | 0.871494 | | 1 1 | 3 1 | 3 | | -0.363155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077887 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114900 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090067 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.137427 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191757 Printed all double excitations greater than 0.056826 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147794 4.021685 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 -7.834324615746940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5696 % Double Excitation Contribution : 8.4304 % ||T1||/||T2|| : 3.2957 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 | | 0.863913 | | 1 1 | 2 1 | 2 | | -0.208330 | | 1 1 | 3 1 | 3 | | -0.325088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091138 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130984 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.111702 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.110806 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.110126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058070 -------------------------- 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= 0.266522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1351616369 3.6779352318 2 0.2230359926 6.0691180870 3 0.2665220206 7.2524331038 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.846957197810490 @@ 1 2 -7.759082842107902 @@ 1 3 -7.715596814064427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7920 % Double Excitation Contribution (+/-): 0.0000 % / 1.2080 % ||T1||/||T2|| : 9.0434 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 | | 0.851186 | | 1 1 | 2 1 | 2 | | -0.335572 | | 1 1 | 3 1 | 3 | | -0.281504 | | 1 1 | 4 1 | 4 | | -0.200715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036355 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039183 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046113 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050135 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4411 % Double Excitation Contribution (+/-): 0.0000 % / 1.5589 % ||T1||/||T2|| : 7.9465 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 | | 0.239900 | | 1 1 | 2 1 | 2 | | 0.808568 | | 1 1 | 3 1 | 3 | | -0.395669 | | 1 1 | 6 1 | 6 | | 0.280267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057583 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029411 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025083 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035245 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.039357 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045025 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025239 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.026648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9152 % Double Excitation Contribution (+/-): 0.0000 % / 2.0848 % ||T1||/||T2|| : 6.8531 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 | | 0.426484 | | 1 1 | 2 1 | 2 | | 0.252368 | | 1 1 | 3 1 | 3 | | 0.823785 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043407 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042732 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032023 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035316 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030339 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051938 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046439 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052130 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028878 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= 0.266522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135162 3.677935 2 0.223036 6.069118 3 0.266522 7.252433 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 -7.715596814064427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7920 % Double Excitation Contribution (+/-): 0.0000 % / 1.2080 % ||T1||/||T2|| : 9.0434 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 | | 0.851186 | | 1 1 | 2 1 | 2 | | -0.335572 | | 1 1 | 3 1 | 3 | | -0.281504 | | 1 1 | 4 1 | 4 | | -0.200715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036355 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039183 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046113 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050135 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4411 % Double Excitation Contribution (+/-): 0.0000 % / 1.5589 % ||T1||/||T2|| : 7.9465 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 | | 0.239900 | | 1 1 | 2 1 | 2 | | 0.808568 | | 1 1 | 3 1 | 3 | | -0.395669 | | 1 1 | 6 1 | 6 | | 0.280267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057583 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029411 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025083 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035245 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.039357 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045025 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025239 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.026648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9152 % Double Excitation Contribution (+/-): 0.0000 % / 2.0848 % ||T1||/||T2|| : 6.8531 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 | | 0.426484 | | 1 1 | 2 1 | 2 | | 0.252368 | | 1 1 | 3 1 | 3 | | 0.823785 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043407 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042732 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032023 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035316 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030339 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051938 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046439 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052130 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028878 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= 0.223036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135162 3.677935 2 0.223036 6.069118 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 -7.759082842107902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7920 % Double Excitation Contribution (+/-): 0.0000 % / 1.2080 % ||T1||/||T2|| : 9.0434 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 | | 0.851186 | | 1 1 | 2 1 | 2 | | -0.335572 | | 1 1 | 3 1 | 3 | | -0.281504 | | 1 1 | 4 1 | 4 | | -0.200715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036355 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039183 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046113 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050135 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4411 % Double Excitation Contribution (+/-): 0.0000 % / 1.5589 % ||T1||/||T2|| : 7.9465 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 | | 0.239900 | | 1 1 | 2 1 | 2 | | 0.808568 | | 1 1 | 3 1 | 3 | | -0.395669 | | 1 1 | 6 1 | 6 | | 0.280267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057583 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029411 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025083 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035245 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.039357 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045025 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025239 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.026648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024971 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135162 3.677935 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 -7.846957197810490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7920 % Double Excitation Contribution (+/-): 0.0000 % / 1.2080 % ||T1||/||T2|| : 9.0434 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 | | 0.851186 | | 1 1 | 2 1 | 2 | | -0.335572 | | 1 1 | 3 1 | 3 | | -0.281504 | | 1 1 | 4 1 | 4 | | -0.200715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036355 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039183 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046113 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050135 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021982 ******************************************************************************* -------------------------- 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= 0.347645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1845793641 5.0226599925 2 0.2723610318 7.4113206800 3 0.3476447761 9.4598955701 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.797539470642604 @@ 2 2 -7.709757802902723 @@ 2 3 -7.634474058632863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0420 % Double Excitation Contribution : 8.9580 % ||T1||/||T2|| : 3.1880 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 | | 0.784946 | | 2 1 | 2 1 | 2 | | -0.513495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7059 % Double Excitation Contribution : 8.2941 % ||T1||/||T2|| : 3.3252 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 | | 0.540748 | | 2 1 | 2 1 | 2 | | 0.761195 | | 2 1 | 4 1 | 4 | | 0.197270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3350 % Double Excitation Contribution : 8.6650 % ||T1||/||T2|| : 3.2466 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 | | 0.937999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191139 Printed all double excitations greater than 0.058873 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= 0.347645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184579 5.022660 2 0.272361 7.411321 3 0.347645 9.459896 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 -7.634474058632863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0420 % Double Excitation Contribution : 8.9580 % ||T1||/||T2|| : 3.1880 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 | | 0.784946 | | 2 1 | 2 1 | 2 | | -0.513495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7059 % Double Excitation Contribution : 8.2941 % ||T1||/||T2|| : 3.3252 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 | | 0.540748 | | 2 1 | 2 1 | 2 | | 0.761195 | | 2 1 | 4 1 | 4 | | 0.197270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3350 % Double Excitation Contribution : 8.6650 % ||T1||/||T2|| : 3.2466 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 | | 0.937999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191139 Printed all double excitations greater than 0.058873 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= 0.272361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184579 5.022660 2 0.272361 7.411321 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 -7.709757802902723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0420 % Double Excitation Contribution : 8.9580 % ||T1||/||T2|| : 3.1880 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 | | 0.784946 | | 2 1 | 2 1 | 2 | | -0.513495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7059 % Double Excitation Contribution : 8.2941 % ||T1||/||T2|| : 3.3252 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 | | 0.540748 | | 2 1 | 2 1 | 2 | | 0.761195 | | 2 1 | 4 1 | 4 | | 0.197270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057599 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184579 5.022660 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 -7.797539470642604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0420 % Double Excitation Contribution : 8.9580 % ||T1||/||T2|| : 3.1880 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 | | 0.784946 | | 2 1 | 2 1 | 2 | | -0.513495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 ******************************************************************************* -------------------------- 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= 0.331052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1665190109 4.5312127845 2 0.2637683384 7.1775015988 3 0.3310522099 9.0083888785 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.815599823774433 @@ 2 2 -7.718350496289966 @@ 2 3 -7.651066624747074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0000 % / 1.5503 % ||T1||/||T2|| : 7.9688 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 | | 0.721088 | | 2 1 | 2 1 | 2 | | -0.597291 | | 2 1 | 3 1 | 3 | | 0.264403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0000 % / 1.9960 % ||T1||/||T2|| : 7.0072 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 | | 0.667650 | | 2 1 | 2 1 | 2 | | 0.662001 | | 2 1 | 3 1 | 3 | | -0.200004 | | 2 1 | 4 1 | 4 | | 0.221589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1063 % Double Excitation Contribution (+/-): 0.0000 % / 1.8937 % ||T1||/||T2|| : 7.1976 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 | | 0.329052 | | 2 1 | 3 1 | 3 | | 0.920882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027523 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= 0.331052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166519 4.531213 2 0.263768 7.177502 3 0.331052 9.008389 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 -7.651066624747074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0000 % / 1.5503 % ||T1||/||T2|| : 7.9688 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 | | 0.721088 | | 2 1 | 2 1 | 2 | | -0.597291 | | 2 1 | 3 1 | 3 | | 0.264403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0000 % / 1.9960 % ||T1||/||T2|| : 7.0072 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 | | 0.667650 | | 2 1 | 2 1 | 2 | | 0.662001 | | 2 1 | 3 1 | 3 | | -0.200004 | | 2 1 | 4 1 | 4 | | 0.221589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1063 % Double Excitation Contribution (+/-): 0.0000 % / 1.8937 % ||T1||/||T2|| : 7.1976 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 | | 0.329052 | | 2 1 | 3 1 | 3 | | 0.920882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027523 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= 0.263768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166519 4.531213 2 0.263768 7.177502 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 -7.718350496289967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0000 % / 1.5503 % ||T1||/||T2|| : 7.9688 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 | | 0.721088 | | 2 1 | 2 1 | 2 | | -0.597291 | | 2 1 | 3 1 | 3 | | 0.264403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0000 % / 1.9960 % ||T1||/||T2|| : 7.0072 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 | | 0.667650 | | 2 1 | 2 1 | 2 | | 0.662001 | | 2 1 | 3 1 | 3 | | -0.200004 | | 2 1 | 4 1 | 4 | | 0.221589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166519 4.531213 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 -7.815599823774433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0000 % / 1.5503 % ||T1||/||T2|| : 7.9688 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 | | 0.721088 | | 2 1 | 2 1 | 2 | | -0.597291 | | 2 1 | 3 1 | 3 | | 0.264403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 ******************************************************************************* -------------------------- 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= 0.347645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1845793641 5.0226599925 2 0.2723610318 7.4113206800 3 0.3476447761 9.4598955701 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.797539470642604 @@ 3 2 -7.709757802902721 @@ 3 3 -7.634474058632863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0420 % Double Excitation Contribution : 8.9580 % ||T1||/||T2|| : 3.1880 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 | | 0.784946 | | 3 1 | 2 1 | 2 | | -0.513495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7059 % Double Excitation Contribution : 8.2941 % ||T1||/||T2|| : 3.3252 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 | | 0.540748 | | 3 1 | 2 1 | 2 | | 0.761195 | | 3 1 | 4 1 | 4 | | 0.197270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3350 % Double Excitation Contribution : 8.6650 % ||T1||/||T2|| : 3.2466 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 | | 0.937999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191139 Printed all double excitations greater than 0.058873 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= 0.347645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184579 5.022660 2 0.272361 7.411321 3 0.347645 9.459896 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 -7.634474058632863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0420 % Double Excitation Contribution : 8.9580 % ||T1||/||T2|| : 3.1880 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 | | 0.784946 | | 3 1 | 2 1 | 2 | | -0.513495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7059 % Double Excitation Contribution : 8.2941 % ||T1||/||T2|| : 3.3252 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 | | 0.540748 | | 3 1 | 2 1 | 2 | | 0.761195 | | 3 1 | 4 1 | 4 | | 0.197270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3350 % Double Excitation Contribution : 8.6650 % ||T1||/||T2|| : 3.2466 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 | | 0.937999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191139 Printed all double excitations greater than 0.058873 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= 0.272361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184579 5.022660 2 0.272361 7.411321 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 -7.709757802902721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0420 % Double Excitation Contribution : 8.9580 % ||T1||/||T2|| : 3.1880 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 | | 0.784946 | | 3 1 | 2 1 | 2 | | -0.513495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7059 % Double Excitation Contribution : 8.2941 % ||T1||/||T2|| : 3.3252 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 | | 0.540748 | | 3 1 | 2 1 | 2 | | 0.761195 | | 3 1 | 4 1 | 4 | | 0.197270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057599 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184579 5.022660 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 -7.797539470642604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0420 % Double Excitation Contribution : 8.9580 % ||T1||/||T2|| : 3.1880 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 | | 0.784946 | | 3 1 | 2 1 | 2 | | -0.513495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 ******************************************************************************* -------------------------- 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= 0.331052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1665190109 4.5312127845 2 0.2637683384 7.1775015988 3 0.3310522099 9.0083888785 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.815599823774433 @@ 3 2 -7.718350496289965 @@ 3 3 -7.651066624747074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0000 % / 1.5503 % ||T1||/||T2|| : 7.9688 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 | | 0.721088 | | 3 1 | 2 1 | 2 | | -0.597291 | | 3 1 | 3 1 | 3 | | 0.264403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0000 % / 1.9960 % ||T1||/||T2|| : 7.0072 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 | | 0.667650 | | 3 1 | 2 1 | 2 | | 0.662001 | | 3 1 | 3 1 | 3 | | -0.200004 | | 3 1 | 4 1 | 4 | | 0.221589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1063 % Double Excitation Contribution (+/-): 0.0000 % / 1.8937 % ||T1||/||T2|| : 7.1976 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 | | 0.329052 | | 3 1 | 3 1 | 3 | | 0.920882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027523 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= 0.331052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166519 4.531213 2 0.263768 7.177502 3 0.331052 9.008389 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 -7.651066624747074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0000 % / 1.5503 % ||T1||/||T2|| : 7.9688 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 | | 0.721088 | | 3 1 | 2 1 | 2 | | -0.597291 | | 3 1 | 3 1 | 3 | | 0.264403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0000 % / 1.9960 % ||T1||/||T2|| : 7.0072 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 | | 0.667650 | | 3 1 | 2 1 | 2 | | 0.662001 | | 3 1 | 3 1 | 3 | | -0.200004 | | 3 1 | 4 1 | 4 | | 0.221589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1063 % Double Excitation Contribution (+/-): 0.0000 % / 1.8937 % ||T1||/||T2|| : 7.1976 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 | | 0.329052 | | 3 1 | 3 1 | 3 | | 0.920882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027523 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= 0.263768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166519 4.531213 2 0.263768 7.177502 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 -7.718350496289965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0000 % / 1.5503 % ||T1||/||T2|| : 7.9688 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 | | 0.721088 | | 3 1 | 2 1 | 2 | | -0.597291 | | 3 1 | 3 1 | 3 | | 0.264403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0000 % / 1.9960 % ||T1||/||T2|| : 7.0072 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 | | 0.667650 | | 3 1 | 2 1 | 2 | | 0.662001 | | 3 1 | 3 1 | 3 | | -0.200004 | | 3 1 | 4 1 | 4 | | 0.221589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166519 4.531213 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 -7.815599823774433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0000 % / 1.5503 % ||T1||/||T2|| : 7.9688 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 | | 0.721088 | | 3 1 | 2 1 | 2 | | -0.597291 | | 3 1 | 3 1 | 3 | | 0.264403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 ******************************************************************************* -------------------------- 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= 0.719398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3438502131 9.3566402605 2 0.5944418786 16.1755863504 3 0.7193977265 19.5758079355 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.638268621552654 @@ 4 2 -7.387676956047958 @@ 4 3 -7.262721108199154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1942 % Double Excitation Contribution : 8.8058 % ||T1||/||T2|| : 3.2181 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 | | 0.951048 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101286 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.122733 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108921 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.124674 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.119665 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.062478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190991 Printed all double excitations greater than 0.059349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5354 % Double Excitation Contribution : 97.4646 % ||T1||/||T2|| : 0.1613 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 | | -0.049721 | | 4 1 | 2 1 | 2 | | -0.039035 | | 4 1 | 3 1 | 3 | | -0.146002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.316309 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.365193 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.237512 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.365195 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.369546 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.249890 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.237513 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.249890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8754 Printed all single excitations greater than 0.031846 Printed all double excitations greater than 0.197448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7964 % Double Excitation Contribution : 92.2036 % ||T1||/||T2|| : 0.2908 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 | | 0.113441 | | 4 1 | 3 1 | 3 | | 0.251597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.484496 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.208780 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.208704 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.434670 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.235822 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.201724 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.235815 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.201726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8829 Printed all single excitations greater than 0.055844 Printed all double excitations greater than 0.192045 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= 0.719398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343850 9.356640 2 0.594442 16.175586 3 0.719398 19.575808 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 -7.262721108199154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1942 % Double Excitation Contribution : 8.8058 % ||T1||/||T2|| : 3.2181 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 | | 0.951048 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101286 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.122733 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108921 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.124674 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.119665 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.062478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190991 Printed all double excitations greater than 0.059349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5354 % Double Excitation Contribution : 97.4646 % ||T1||/||T2|| : 0.1613 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 | | -0.049721 | | 4 1 | 2 1 | 2 | | -0.039035 | | 4 1 | 3 1 | 3 | | -0.146002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.316309 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.365193 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.237512 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.365195 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.369546 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.249890 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.237513 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.249890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8754 Printed all single excitations greater than 0.031846 Printed all double excitations greater than 0.197448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7964 % Double Excitation Contribution : 92.2036 % ||T1||/||T2|| : 0.2908 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 | | 0.113441 | | 4 1 | 3 1 | 3 | | 0.251597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.484496 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.208780 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.208704 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.434670 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.235822 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.201724 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.235815 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.201726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8829 Printed all single excitations greater than 0.055844 Printed all double excitations greater than 0.192045 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= 0.594442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343850 9.356640 2 0.594442 16.175586 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 -7.387676956047958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1942 % Double Excitation Contribution : 8.8058 % ||T1||/||T2|| : 3.2181 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 | | 0.951048 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101286 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.122733 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108921 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.124674 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.119665 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.062478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190991 Printed all double excitations greater than 0.059349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5354 % Double Excitation Contribution : 97.4646 % ||T1||/||T2|| : 0.1613 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 | | -0.049721 | | 4 1 | 2 1 | 2 | | -0.039035 | | 4 1 | 3 1 | 3 | | -0.146002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.316309 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.365193 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.237512 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.365195 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.369546 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.249890 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.237513 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.249890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8754 Printed all single excitations greater than 0.031846 Printed all double excitations greater than 0.197448 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343850 9.356640 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 -7.638268621552655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1942 % Double Excitation Contribution : 8.8058 % ||T1||/||T2|| : 3.2181 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 | | 0.951048 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101286 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.122733 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108921 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.124674 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.119665 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.062478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190991 Printed all double excitations greater than 0.059349 ******************************************************************************* -------------------------- 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= 0.704816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3437721123 9.3545150272 2 0.5863897564 15.9564769583 3 0.7048158444 19.1790147397 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.638346722443836 @@ 4 2 -7.395729078291747 @@ 4 3 -7.277302990279361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0000 % / 2.0710 % ||T1||/||T2|| : 6.8765 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 | | 0.985065 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051488 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062639 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054748 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.063853 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061864 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.031854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9565 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 | -0.319207 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.371542 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.247178 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.371542 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.386057 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.265283 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.247178 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.265283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8888 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8584 % Double Excitation Contribution (+/-): 0.0000 % / 99.1416 % ||T1||/||T2|| : 0.0930 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 | | -0.018635 | | 4 1 | 2 1 | 2 | | 0.067103 | | 4 1 | 3 1 | 3 | | 0.061072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.510173 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.310365 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.304699 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.510173 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.310365 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.304699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.018529 Printed all double excitations greater than 0.199140 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= 0.704816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343772 9.354515 2 0.586390 15.956477 3 0.704816 19.179015 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 -7.277302990279361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0000 % / 2.0710 % ||T1||/||T2|| : 6.8765 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 | | 0.985065 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051488 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062639 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054748 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.063853 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061864 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.031854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9565 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 | -0.319207 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.371542 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.247178 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.371542 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.386057 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.265283 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.247178 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.265283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8888 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8584 % Double Excitation Contribution (+/-): 0.0000 % / 99.1416 % ||T1||/||T2|| : 0.0930 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 | | -0.018635 | | 4 1 | 2 1 | 2 | | 0.067103 | | 4 1 | 3 1 | 3 | | 0.061072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.510173 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.310365 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.304699 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.510173 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.310365 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.304699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.018529 Printed all double excitations greater than 0.199140 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= 0.586390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343772 9.354515 2 0.586390 15.956477 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 -7.395729078291747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0000 % / 2.0710 % ||T1||/||T2|| : 6.8765 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 | | 0.985065 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051488 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062639 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054748 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.063853 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061864 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.031854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9565 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 | -0.319207 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.371542 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.247178 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.371542 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.386057 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.265283 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.247178 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.265283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8888 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= 0.343772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343772 9.354515 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 -7.638346722443836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0000 % / 2.0710 % ||T1||/||T2|| : 6.8765 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 | | 0.985065 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051488 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062639 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054748 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.063853 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061864 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.031854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9452117671 Total MP2 energy: -7.9737869640 Total CC2 energy: -7.9738485991 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1562169 | 4.25088 | 34285.642 | 96.37 | | ^1A1 | 2 | 0.2504912 | 6.81621 | 54976.462 | 96.30 | | ^1A1 | 3 | 0.2730998 | 7.43142 | 59938.475 | 95.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1378299 | 3.75054 | 30250.158 | 99.51 | | ^3A1 | 2 | 0.2266765 | 6.16818 | 49749.748 | 99.31 | | ^3A1 | 3 | 0.2722282 | 7.40771 | 59747.177 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1929146 | 5.24947 | 42339.862 | 95.65 | | ^1B1 | 2 | 0.2787005 | 7.58383 | 61167.692 | 95.76 | | ^1B1 | 3 | 0.3570316 | 9.71532 | 78359.379 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1712809 | 4.66079 | 37591.817 | 99.47 | | ^3B1 | 2 | 0.2686717 | 7.31093 | 58966.614 | 99.01 | | ^3B1 | 3 | 0.3376659 | 9.18836 | 74109.104 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1929146 | 5.24947 | 42339.862 | 95.65 | | ^1B2 | 2 | 0.2787005 | 7.58383 | 61167.692 | 95.76 | | ^1B2 | 3 | 0.3570316 | 9.71532 | 78359.379 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1712809 | 4.66079 | 37591.817 | 99.47 | | ^3B2 | 2 | 0.2686717 | 7.31093 | 58966.614 | 99.01 | | ^3B2 | 3 | 0.3376659 | 9.18836 | 74109.104 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3517836 | 9.57252 | 77207.581 | 95.65 | | ^1A2 | 2 | 0.7142591 | 19.43598 | 156761.742 | 0.05 | | ^1A2 | 3 | 0.7891055 | 21.47265 | 173188.628 | 79.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3522541 | 9.58532 | 77310.845 | 99.23 | | ^3A2 | 2 | 0.7140649 | 19.43069 | 156719.126 | 0.00 | | ^3A2 | 3 | 0.7894095 | 21.48093 | 173255.367 | 98.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8176317161 2 ^1A1 -7.7233574056 3 ^1A1 -7.7007488092 1 ^3A1 -7.8360187368 2 ^3A1 -7.7471720648 3 ^3A1 -7.7016204260 1 ^1B1 -7.7809339917 2 ^1B1 -7.6951480851 3 ^1B1 -7.6168169940 1 ^3B1 -7.8025676775 2 ^3B1 -7.7051769337 3 ^3B1 -7.6361826742 1 ^1B2 -7.7809339917 2 ^1B2 -7.6951480851 3 ^1B2 -7.6168169940 1 ^3B2 -7.8025676775 2 ^3B2 -7.7051769337 3 ^3B2 -7.6361826742 1 ^1A2 -7.6220649712 2 ^1A2 -7.2595895429 3 ^1A2 -7.1847431423 1 ^3A2 -7.6215944670 2 ^3A2 -7.2597837156 3 ^3A2 -7.1844390570 Total SCF energy: -7.9452117671 Total RSTAR energy: -7.9738485991 Total CCSD energy: -7.9821188270 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1477942 | 4.02169 | 32437.079 | 91.57 | | ^1A1 | 2 | 0.2425627 | 6.60047 | 53236.350 | 91.93 | | ^1A1 | 3 | 0.2675111 | 7.27935 | 58711.890 | 92.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1351616 | 3.67794 | 29664.551 | 98.79 | | ^3A1 | 2 | 0.2230360 | 6.06912 | 48950.740 | 98.44 | | ^3A1 | 3 | 0.2665220 | 7.25243 | 58494.821 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1845794 | 5.02266 | 40510.487 | 91.04 | | ^1B1 | 2 | 0.2723610 | 7.41132 | 59776.336 | 91.71 | | ^1B1 | 3 | 0.3476448 | 9.45990 | 76299.208 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1665190 | 4.53121 | 36546.698 | 98.45 | | ^3B1 | 2 | 0.2637683 | 7.17750 | 57890.458 | 98.00 | | ^3B1 | 3 | 0.3310522 | 9.00839 | 72657.560 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1845794 | 5.02266 | 40510.487 | 91.04 | | ^1B2 | 2 | 0.2723610 | 7.41132 | 59776.336 | 91.71 | | ^1B2 | 3 | 0.3476448 | 9.45990 | 76299.208 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1665190 | 4.53121 | 36546.698 | 98.45 | | ^3B2 | 2 | 0.2637683 | 7.17750 | 57890.458 | 98.00 | | ^3B2 | 3 | 0.3310522 | 9.00839 | 72657.560 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3438502 | 9.35664 | 75466.398 | 91.19 | | ^1A2 | 2 | 0.5944419 | 16.17559 | 130464.909 | 2.54 | | ^1A2 | 3 | 0.7193977 | 19.57581 | 157889.548 | 7.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3437721 | 9.35451 | 75449.256 | 97.93 | | ^3A2 | 2 | 0.5863897 | 15.95648 | 128697.673 | 0.00 | | ^3A2 | 3 | 0.7048158 | 19.17901 | 154689.195 | 0.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8343246170 2 ^1A1 -7.7395561646 3 ^1A1 -7.7146077687 1 ^3A1 -7.8469571862 2 ^3A1 -7.7590828428 3 ^3A1 -7.7155968089 1 ^1B1 -7.7975394649 2 ^1B1 -7.7097577971 3 ^1B1 -7.6344740521 1 ^3B1 -7.8155998191 2 ^3B1 -7.7183504910 3 ^3B1 -7.6510666211 1 ^1B2 -7.7975394649 2 ^1B2 -7.7097577971 3 ^1B2 -7.6344740521 1 ^3B2 -7.8155998191 2 ^3B2 -7.7183504910 3 ^3B2 -7.6510666211 1 ^1A2 -7.6382686157 2 ^1A2 -7.3876769559 3 ^1A2 -7.2627211078 1 ^3A2 -7.6383467177 2 ^3A2 -7.3957290783 3 ^3A2 -7.2773029903 Total SCF energy: -7.9452117671 Total RSTAR energy: -7.9821188270 Total CC3 energy: -7.9821188347 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1477942 | 4.02169 | 32437.081 | 91.57 | | ^1A1 | 2 | 0.2425627 | 6.60047 | 53236.350 | 91.93 | | ^1A1 | 3 | 0.2675111 | 7.27935 | 58711.891 | 92.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1351616 | 3.67794 | 29664.550 | 98.79 | | ^3A1 | 2 | 0.2230360 | 6.06912 | 48950.742 | 98.44 | | ^3A1 | 3 | 0.2665220 | 7.25243 | 58494.822 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1845794 | 5.02266 | 40510.488 | 91.04 | | ^1B1 | 2 | 0.2723610 | 7.41132 | 59776.337 | 91.71 | | ^1B1 | 3 | 0.3476448 | 9.45990 | 76299.208 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1665190 | 4.53121 | 36546.698 | 98.45 | | ^3B1 | 2 | 0.2637683 | 7.17750 | 57890.458 | 98.00 | | ^3B1 | 3 | 0.3310522 | 9.00839 | 72657.561 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1845794 | 5.02266 | 40510.488 | 91.04 | | ^1B2 | 2 | 0.2723610 | 7.41132 | 59776.337 | 91.71 | | ^1B2 | 3 | 0.3476448 | 9.45990 | 76299.208 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1665190 | 4.53121 | 36546.698 | 98.45 | | ^3B2 | 2 | 0.2637683 | 7.17750 | 57890.458 | 98.00 | | ^3B2 | 3 | 0.3310522 | 9.00839 | 72657.561 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3438502 | 9.35664 | 75466.398 | 91.19 | | ^1A2 | 2 | 0.5944419 | 16.17559 | 130464.911 | 2.54 | | ^1A2 | 3 | 0.7193977 | 19.57581 | 157889.549 | 7.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3437721 | 9.35452 | 75449.257 | 97.93 | | ^3A2 | 2 | 0.5863898 | 15.95648 | 128697.674 | 0.00 | | ^3A2 | 3 | 0.7048158 | 19.17901 | 154689.196 | 0.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8343246157 2 ^1A1 -7.7395561733 3 ^1A1 -7.7146077735 1 ^3A1 -7.8469571978 2 ^3A1 -7.7590828421 3 ^3A1 -7.7155968141 1 ^1B1 -7.7975394706 2 ^1B1 -7.7097578029 3 ^1B1 -7.6344740586 1 ^3B1 -7.8155998238 2 ^3B1 -7.7183504963 3 ^3B1 -7.6510666247 1 ^1B2 -7.7975394706 2 ^1B2 -7.7097578029 3 ^1B2 -7.6344740586 1 ^3B2 -7.8155998238 2 ^3B2 -7.7183504963 3 ^3B2 -7.6510666247 1 ^1A2 -7.6382686216 2 ^1A2 -7.3876769560 3 ^1A2 -7.2627211082 1 ^3A2 -7.6383467224 2 ^3A2 -7.3957290783 3 ^3A2 -7.2773029903 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 288.740 46.016 Date and time (Linux) : Wed Oct 9 17:26:39 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 49 seconds Total wall time used in DALTON: 46.14 seconds Date and time (Linux) : Wed Oct 9 17:26:39 2019 Host name : nazare076.cluster