************************************************************************ *************** 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 17:25:40 2019 Host name : nazare020.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 1.900 ******************************************************************* *********** 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 -0.23864757 Isotope 1 1 : 0.00000000 0.00000000 1.66135243 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 -0.2386475661 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.890846 0.000000 1.000000 0.000000 IC 0.890846 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 567302.15 MHz ( 18.923163 cm-1) @ Nuclear repulsion energy : 1.578947368421 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 0.94540974 2.40299171 8.01551754 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: 0.07 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.520012 -0.556603 -0.160768 -0.066617 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 17:25:40 2019 Host name : nazare020.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 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.85583497389 7.81D-01 -7.86D+00 2 0 0 0 Virial theorem: -V/T = 1.912913 @ MULPOP Li 0.57; H -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.88610126049 1.56D-01 -3.03D-02 2 0 0 0 Virial theorem: -V/T = 1.939812 @ MULPOP Li 0.11; H -0.11; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.88946726677 4.07D-02 -3.37D-03 2 0 0 0 Virial theorem: -V/T = 1.943175 @ MULPOP Li -0.01; H 0.01; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.89002001119 1.19D-02 -5.53D-04 2 0 0 0 Virial theorem: -V/T = 1.943924 @ MULPOP Li -0.02; H 0.02; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.89010157242 2.55D-03 -8.16D-05 2 0 0 0 Virial theorem: -V/T = 1.944114 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 6 -7.89010597611 3.81D-04 -4.40D-06 2 0 0 0 Virial theorem: -V/T = 1.944161 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 7 -7.89010605419 3.00D-05 -7.81D-08 2 0 0 0 Virial theorem: -V/T = 1.944171 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 8 -7.89010605447 3.18D-06 -2.75D-10 2 0 0 0 Virial theorem: -V/T = 1.944171 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 9 -7.89010605447 5.08D-07 -3.38D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.890106054469 5.08D-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 -2.42696702 -0.32162688 0.00662706 0.06541364 0.10879755 0.20832780 0.23567953 0.25359291 0.38693302 0.52864584 0.64145562 0.73625802 0.78744745 0.78814390 1.04586944 1.33739306 1.50877669 1.95791715 2.79070775 3.76801733 4.34379048 4.77486256 2 B1 0.03717031 0.12830562 0.23833117 0.37702117 0.72351475 0.73354974 0.76803894 0.95393572 1.63198744 3.76516964 4.66052263 3 B2 0.03717031 0.12830562 0.23833117 0.37702117 0.72351475 0.73354974 0.76803894 0.95393572 1.63198744 3.76516964 4.66052263 4 A2 0.23567953 0.73625802 0.78744745 3.76801733 E(LUMO) : 0.00662706 au (symmetry 1) - E(HOMO) : -0.32162688 au (symmetry 1) ------------------------------------------ gap : 0.32825394 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.193 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.890106054469 @ Nuclear repulsion: 1.578947368421 @ Electronic energy: -9.469053422890 @ Final gradient norm: 0.000000507616 Date and time (Linux) : Wed Oct 9 17:25:40 2019 Host name : nazare020.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 0.9885 -0.0077 -0.0280 0.0060 -0.0600 -0.0860 0.0000 2 Li :s -0.0308 1.1052 0.0967 0.0410 -0.9318 -0.6390 0.0000 3 Li :s -0.0308 -0.1678 -0.2600 1.7838 -0.8901 0.3317 0.0000 4 Li :s 0.0142 -0.4873 1.1610 -1.0250 2.8755 0.9478 -0.0000 5 Li :pz -0.1187 1.2392 -0.3266 0.4932 0.9656 0.2859 0.0000 6 Li :pz 0.0587 -0.5387 0.1415 1.3140 0.2857 -0.6196 -0.0000 7 Li :pz 0.0463 -0.4752 -0.4242 -1.6177 -0.8132 0.2700 -0.0000 8 Li :dxx 0.0059 -0.0234 0.0222 0.0121 0.0185 0.1811 0.1254 9 Li :dyy 0.0059 -0.0234 0.0222 0.0121 0.0185 0.1811 -0.1254 10 Li :dzz -0.0003 0.0281 0.0194 -0.0289 0.0960 -0.0348 -0.0000 11 Li :dxx 0.0044 -0.0295 -0.0884 -0.0552 -0.2976 -0.4283 -0.5843 12 Li :dyy 0.0044 -0.0295 -0.0884 -0.0552 -0.2976 -0.4283 0.5843 13 Li :dzz 0.0044 -0.0150 -0.0198 0.3039 -0.4433 0.6672 -0.0000 14 Li :fxxz 0.0026 -0.0102 -0.0001 0.0042 -0.0290 0.1125 0.0240 15 Li :fyyz 0.0026 -0.0102 -0.0001 0.0042 -0.0290 0.1125 -0.0240 16 Li :fzzz 0.0010 0.0026 0.0023 0.0207 -0.0197 0.1062 0.0000 17 H :s 0.0508 0.8763 -0.1179 0.0778 0.0723 0.2831 -0.0000 18 H :s 0.0077 -0.2328 0.0028 0.2503 -0.2875 0.1207 -0.0000 19 H :s -0.0105 -0.1820 -0.1655 -1.8444 -0.0048 -1.4783 -0.0000 21 H :pz -0.0055 -0.0140 0.0074 -0.0220 0.0792 -0.1369 0.0000 24 H :dzz 0.0001 0.0077 -0.0009 -0.0084 0.0006 0.0156 0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0450 0.1250 0.1518 -0.1144 -0.0000 2 Li :s 0.2879 -0.5363 0.4521 -0.3974 -0.0000 3 Li :s -7.0978 0.4074 -10.9111 -3.1010 -0.0000 4 Li :s 0.5275 -1.8500 -0.2845 0.5786 0.0000 5 Li :pz 0.2544 -0.2948 -4.5584 -2.1853 -0.0000 6 Li :pz -4.6248 -0.1004 -1.1232 -0.5005 0.0000 7 Li :pz 0.9835 0.2508 2.0954 1.1719 0.0000 8 Li :dxx -0.1037 -0.0536 -0.2818 0.5380 -0.6071 9 Li :dyy -0.1037 -0.0536 -0.2818 0.5380 0.6071 10 Li :dzz 0.0837 -0.3876 0.0731 -0.3734 0.0000 11 Li :dxx 0.3752 0.7165 0.7382 -0.1677 0.3894 12 Li :dyy 0.3752 0.7165 0.7382 -0.1677 -0.3894 13 Li :dzz -1.2043 1.0254 -1.1855 0.1581 0.0000 14 Li :fxxz -0.0879 0.1340 -0.4595 0.0547 0.2784 15 Li :fyyz -0.0879 0.1340 -0.4595 0.0547 -0.2784 16 Li :fzzz -0.1167 0.0941 -0.3771 0.1659 -0.0000 17 H :s 0.7119 -0.3945 0.3437 -0.0966 0.0000 18 H :s -1.1636 0.9844 -1.7464 -0.6062 0.0000 19 H :s 8.2805 -0.8791 13.9324 3.2480 0.0000 20 H :pz -0.0042 0.0169 0.0193 0.0273 0.0000 21 H :pz 0.0403 -0.1967 0.1252 -0.3485 -0.0000 22 H :dxx 0.0346 -0.0209 0.0410 0.0427 -0.0036 23 H :dyy 0.0346 -0.0209 0.0410 0.0427 0.0036 24 H :dzz 0.0383 -0.0112 0.0490 0.0569 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3648 -0.3257 0.0133 -3.5765 1.5257 0.4367 0.0000 2 Li :px -0.5064 -1.6016 0.1868 4.0396 -0.9099 -0.2030 -0.0000 3 Li :px 1.0159 1.2486 -0.0775 0.6131 -0.5574 -0.1764 -0.0000 4 Li :dxz 0.0284 -0.0238 -0.3568 0.0898 1.5874 -0.5700 0.0000 5 Li :dxz -0.0925 0.1898 1.1728 0.0077 -0.8117 0.4979 -0.0000 6 Li :fxxx 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 -0.2041 7 Li :fxyy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 0.6124 8 Li :fxzz 0.0218 0.0509 -0.0815 -0.2086 0.4545 0.6063 -0.0000 9 H :px 0.0028 -0.0030 -0.0042 -0.0109 0.0596 0.0243 0.0000 10 H :px -0.0081 -0.0021 0.1541 -0.0129 -0.5339 -0.3110 0.0000 11 H :dxz -0.0000 -0.0027 -0.0122 0.0093 0.0197 -0.0035 -0.0000 Orbital 8 9 10 1 Li :px -5.4393 6.7996 2.3990 2 Li :px 1.3559 -3.7498 -1.0313 3 Li :px 2.5114 -2.5604 -0.9823 4 Li :dxz 0.1578 1.7729 0.2018 5 Li :dxz -0.0278 -0.3857 -0.1589 6 Li :fxxx 0.4236 -0.1660 -0.0950 7 Li :fxyy 0.4236 -0.1660 -0.0950 8 Li :fxzz 0.4671 0.5172 -0.1485 9 H :px 0.0159 0.1385 -0.3966 10 H :px -0.1964 -2.6344 0.0782 11 H :dxz -0.0121 0.0258 1.0139 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3648 -0.3257 0.0133 -3.5765 1.5257 0.4367 0.0000 2 Li :py -0.5064 -1.6016 0.1868 4.0396 -0.9099 -0.2030 -0.0000 3 Li :py 1.0159 1.2486 -0.0775 0.6131 -0.5574 -0.1764 -0.0000 4 Li :dyz 0.0284 -0.0238 -0.3568 0.0898 1.5874 -0.5700 0.0000 5 Li :dyz -0.0925 0.1898 1.1728 0.0077 -0.8117 0.4979 -0.0000 6 Li :fxxy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 0.6124 7 Li :fyyy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 -0.2041 8 Li :fyzz 0.0218 0.0509 -0.0815 -0.2086 0.4545 0.6063 -0.0000 9 H :py 0.0028 -0.0030 -0.0042 -0.0109 0.0596 0.0243 0.0000 10 H :py -0.0081 -0.0021 0.1541 -0.0129 -0.5339 -0.3110 0.0000 11 H :dyz -0.0000 -0.0027 -0.0122 0.0093 0.0197 -0.0035 -0.0000 Orbital 8 9 10 1 Li :py -5.4393 6.7996 2.3990 2 Li :py 1.3559 -3.7498 -1.0313 3 Li :py 2.5114 -2.5604 -0.9823 4 Li :dyz 0.1578 1.7729 0.2018 5 Li :dyz -0.0278 -0.3857 -0.1589 6 Li :fxxy 0.4236 -0.1660 -0.0950 7 Li :fyyy 0.4236 -0.1660 -0.0950 8 Li :fyzz 0.4671 0.5172 -0.1485 9 H :py 0.0159 0.1385 -0.3966 10 H :py -0.1964 -2.6344 0.0782 11 H :dyz -0.0121 0.0258 1.0139 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2508 -1.2142 -0.8068 -0.2591 2 Li :dxy 1.1686 0.7788 0.4595 0.1098 3 Li :fxyz -0.0479 0.5569 -0.8370 -0.2212 4 H :dxy 0.0073 -0.0071 0.0298 1.0496 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:40 2019 Host name : nazare020.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 -2.4270 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 : -7.9191798917311722 Iter. 1: Coupled cluster CC2 energy : -7.9191780632754689 Iter. 2: Coupled cluster CC2 energy : -7.9192357936855799 Iter. 3: Coupled cluster CC2 energy : -7.9192377828758360 Iter. 4: Coupled cluster CC2 energy : -7.9192368233428461 Iter. 5: Coupled cluster CC2 energy : -7.9192372110093761 Iter. 6: Coupled cluster CC2 energy : -7.9192372183307906 CC2 energy converged to within 0.10D-07 is -7.919237218331 Final 2-norm of the CC vector function: 3.56240307D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8901060545 Total MP2 energy: -7.9191798917 Total CC2 energy: -7.9192372183 +--------------------------------------------+ ! 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 0.1532764695 4.1708649006 2 0.2497593342 6.7962972020 3 0.2718604378 7.3976988240 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.765960748877169 @@ 1 2 -7.669477884166407 @@ 1 3 -7.647376780547395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5111 % Double Excitation Contribution : 3.4889 % ||T1||/||T2|| : 5.2595 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 | | 0.881491 | | 1 1 | 2 1 | 2 | | -0.207114 | | 1 1 | 3 1 | 3 | | -0.350803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070144 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091167 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.070953 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067380 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.059153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1393 % Double Excitation Contribution : 3.8607 % ||T1||/||T2|| : 4.9902 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 | | 0.907206 | | 1 1 | 3 1 | 3 | | -0.329457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054842 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.093621 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.047457 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.057964 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.095726 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.056685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.039297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9566 % Double Excitation Contribution : 4.0434 % ||T1||/||T2|| : 4.8715 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 | | 0.414142 | | 1 1 | 2 1 | 2 | | 0.254152 | | 1 1 | 3 1 | 3 | | 0.826910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045647 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.076568 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.044975 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.078031 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.065631 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.072557 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.059873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195915 Printed all double excitations greater than 0.040216 -------------------------- 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 0.1343062504 3.6546589802 2 0.2259716765 6.1490021099 3 0.2713351640 7.3834053982 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.784930967975921 @@ 1 2 -7.693265541828456 @@ 1 3 -7.647902054295939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5170 % Double Excitation Contribution (+/-): 0.0000 % / 0.4830 % ||T1||/||T2|| : 14.3545 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 | | 0.832702 | | 1 1 | 2 1 | 2 | | -0.360166 | | 1 1 | 3 1 | 3 | | -0.288092 | | 1 1 | 4 1 | 4 | | -0.207213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024671 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027314 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.028944 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014533 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2860 % Double Excitation Contribution (+/-): 0.0000 % / 0.7140 % ||T1||/||T2|| : 11.7925 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 | | 0.303530 | | 1 1 | 2 1 | 2 | | 0.788007 | | 1 1 | 3 1 | 3 | | -0.376740 | | 1 1 | 6 1 | 6 | | 0.313624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045344 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017427 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.020147 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022416 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.029511 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.026151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9770 % Double Excitation Contribution (+/-): 0.0000 % / 1.0230 % ||T1||/||T2|| : 9.8364 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 | | 0.435999 | | 1 1 | 2 1 | 2 | | 0.205351 | | 1 1 | 3 1 | 3 | | 0.839500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039185 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029295 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024319 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.028303 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039959 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032251 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.034810 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.029398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020228 ******************************************************************************* -------------------------- 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 0.1917095714 5.2166828052 2 0.2779342650 7.5629760710 3 0.3567238104 9.7069486629 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.727527646889237 @@ 2 2 -7.641302953293758 @@ 2 3 -7.562513407886006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6891 % Double Excitation Contribution : 4.3109 % ||T1||/||T2|| : 4.7114 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 | | 0.803724 | | 2 1 | 2 1 | 2 | | -0.530555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072670 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082587 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.069447 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072352 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.058242 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046828 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043886 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7227 % Double Excitation Contribution : 4.2773 % ||T1||/||T2|| : 4.7306 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 | | 0.549380 | | 2 1 | 2 1 | 2 | | 0.778698 | | 2 1 | 4 1 | 4 | | 0.208979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052992 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072305 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.062508 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061525 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.068620 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.065616 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.064691 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.059689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195676 Printed all double excitations greater than 0.041363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1264 % Double Excitation Contribution : 3.8736 % ||T1||/||T2|| : 4.9815 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 | | 0.966232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060039 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084197 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064511 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.096224 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.043704 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196088 Printed all double excitations greater than 0.039363 ******************************************************************************* -------------------------- 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 0.1680330330 4.5724114205 2 0.2672845752 7.2731832684 3 0.3390834951 9.2269312646 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.751204185345355 @@ 2 2 -7.651952643159151 @@ 2 3 -7.580153723222544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4837 % Double Excitation Contribution (+/-): 0.0000 % / 0.5163 % ||T1||/||T2|| : 13.8806 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 | | 0.696716 | | 2 1 | 2 1 | 2 | | -0.621614 | | 2 1 | 3 1 | 3 | | 0.268634 | | 2 1 | 4 1 | 4 | | -0.202491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021163 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027794 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021574 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027470 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.022170 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016119 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.016753 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9817 % Double Excitation Contribution (+/-): 0.0000 % / 1.0183 % ||T1||/||T2|| : 9.8591 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 | | 0.702638 | | 2 1 | 2 1 | 2 | | 0.629114 | | 2 1 | 4 1 | 4 | | 0.232286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032774 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041376 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031034 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.039579 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027588 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022791 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.028416 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2462 % Double Excitation Contribution (+/-): 0.0000 % / 0.7538 % ||T1||/||T2|| : 11.4747 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 | | 0.347551 | | 2 1 | 3 1 | 3 | | 0.920350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019975 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017542 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020284 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.031928 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035301 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029254 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031020 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017364 ******************************************************************************* -------------------------- 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 0.1917095714 5.2166828052 2 0.2779342650 7.5629760710 3 0.3567238104 9.7069486629 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.727527646889237 @@ 3 2 -7.641302953293760 @@ 3 3 -7.562513407886008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6891 % Double Excitation Contribution : 4.3109 % ||T1||/||T2|| : 4.7114 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 | | 0.803724 | | 3 1 | 2 1 | 2 | | -0.530555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072670 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082587 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.069447 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072352 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.058242 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046828 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043886 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7227 % Double Excitation Contribution : 4.2773 % ||T1||/||T2|| : 4.7306 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 | | 0.549380 | | 3 1 | 2 1 | 2 | | 0.778698 | | 3 1 | 4 1 | 4 | | 0.208979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052992 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072305 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.062508 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061525 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.068620 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.065616 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.064691 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.059689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195676 Printed all double excitations greater than 0.041363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1264 % Double Excitation Contribution : 3.8736 % ||T1||/||T2|| : 4.9815 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 | | 0.966232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060039 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084197 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064511 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.096224 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.043704 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196088 Printed all double excitations greater than 0.039363 ******************************************************************************* -------------------------- 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 0.1680330330 4.5724114205 2 0.2672845752 7.2731832684 3 0.3390834951 9.2269312646 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.751204185345356 @@ 3 2 -7.651952643159152 @@ 3 3 -7.580153723222544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4837 % Double Excitation Contribution (+/-): 0.0000 % / 0.5163 % ||T1||/||T2|| : 13.8806 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 | | 0.696716 | | 3 1 | 2 1 | 2 | | -0.621614 | | 3 1 | 3 1 | 3 | | 0.268634 | | 3 1 | 4 1 | 4 | | -0.202491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021163 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027794 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021574 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027470 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.022170 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016119 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.016753 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9817 % Double Excitation Contribution (+/-): 0.0000 % / 1.0183 % ||T1||/||T2|| : 9.8591 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 | | 0.702638 | | 3 1 | 2 1 | 2 | | 0.629114 | | 3 1 | 4 1 | 4 | | 0.232286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032774 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041376 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031034 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.039579 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027588 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022791 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.028416 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2462 % Double Excitation Contribution (+/-): 0.0000 % / 0.7538 % ||T1||/||T2|| : 11.4747 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 | | 0.347551 | | 3 1 | 3 1 | 3 | | 0.920350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019975 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017542 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020284 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.031928 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035301 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029254 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031020 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017364 ******************************************************************************* -------------------------- 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. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3513257417 9.5600597406 2 0.7177781493 19.5317369972 3 0.7859871180 21.3877974523 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.567911476617688 @@ 4 2 -7.201459069062761 @@ 4 3 -7.133250100320655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6247 % Double Excitation Contribution : 4.3753 % ||T1||/||T2|| : 4.6750 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 | | 0.974150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.078470 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090067 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083229 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.082539 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.067516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0526 % Double Excitation Contribution : 99.9474 % ||T1||/||T2|| : 0.0229 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 | | 0.022057 | | 4 1 | 3 1 | 3 | | 0.005575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004587 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8678 % Double Excitation Contribution : 14.1322 % ||T1||/||T2|| : 2.4650 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 | | 0.675855 | | 4 1 | 3 1 | 3 | | 0.628100 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192334 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.192310 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.120104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.185330 Printed all double excitations greater than 0.075186 ******************************************************************************* -------------------------- 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.215 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3517978068 9.5729052843 2 0.7175943795 19.5267363677 3 0.7846623384 21.3517483647 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.567439411558580 @@ 4 2 -7.201642838822428 @@ 4 3 -7.134574879951325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2179 % Double Excitation Contribution (+/-): 0.0000 % / 0.7821 % ||T1||/||T2|| : 11.2635 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 | | 0.991160 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033034 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040715 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033728 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.039815 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.033690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5267 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 : 21.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0366 % Double Excitation Contribution (+/-): 0.0000 % / 0.9634 % ||T1||/||T2|| : 10.1391 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 | | 0.601592 | | 4 1 | 3 1 | 3 | | 0.788378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038798 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.038794 | | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.026434 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.024420 | | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | -0.019702 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 167 | -0.019956 | | 4 1 1 1 | 2 13 1 1 | 2 13 | (-) 171 | -0.019761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019630 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 : -7.9192372183307906 Iter. 1: Coupled cluster CCSD energy : -7.9248962174113347 Iter. 2: Coupled cluster CCSD energy : -7.9276737592412401 Iter. 3: Coupled cluster CCSD energy : -7.9277534569644423 Iter. 4: Coupled cluster CCSD energy : -7.9277945581071929 Iter. 5: Coupled cluster CCSD energy : -7.9277919070381779 Iter. 6: Coupled cluster CCSD energy : -7.9277929851249596 Iter. 7: Coupled cluster CCSD energy : -7.9277954820304908 Iter. 8: Coupled cluster CCSD energy : -7.9277958210720225 Iter. 9: Coupled cluster CCSD energy : -7.9277957008176267 Iter. 10: Coupled cluster CCSD energy : -7.9277956509407455 Iter. 11: Coupled cluster CCSD energy : -7.9277956378859216 Iter. 12: Coupled cluster CCSD energy : -7.9277956500959057 Iter. 13: Coupled cluster CCSD energy : -7.9277956532345577 CCSD energy converged to within 0.10D-07 is -7.927795653235 Final 2-norm of the CC vector function: 9.02485338D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8901060545 Total RSTAR energy: -7.9192372183 Total CCSD energy: -7.9277956532 +--------------------------------------------+ ! 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 0.1448433024 3.9413867505 2 0.2416459180 6.5755199176 3 0.2663095315 7.2466509808 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.782952350883144 @@ 1 2 -7.686149735229477 @@ 1 3 -7.661486121721810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5832 % Double Excitation Contribution : 8.4168 % ||T1||/||T2|| : 3.2986 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 | | 0.854511 | | 1 1 | 2 1 | 2 | | -0.212113 | | 1 1 | 3 1 | 3 | | -0.343271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191398 Printed all double excitations greater than 0.058023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6211 % Double Excitation Contribution : 8.3789 % ||T1||/||T2|| : 3.3068 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 | | 0.875040 | | 1 1 | 3 1 | 3 | | -0.341442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191438 Printed all double excitations greater than 0.057893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1327 % Double Excitation Contribution : 7.8673 % ||T1||/||T2|| : 3.4221 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 | | 0.416940 | | 1 1 | 2 1 | 2 | | 0.262605 | | 1 1 | 3 1 | 3 | | 0.799336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082722 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062956 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.101953 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090991 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.109685 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.191972 Printed all double excitations greater than 0.056097 -------------------------- 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 0.1319504340 3.5905539559 2 0.2221258506 6.0443518631 3 0.2655136387 7.2249936358 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.795845219246633 @@ 1 2 -7.705669802654352 @@ 1 3 -7.662282014527370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8072 % Double Excitation Contribution (+/-): 0.0000 % / 1.1928 % ||T1||/||T2|| : 9.1013 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 | | 0.840890 | | 1 1 | 2 1 | 2 | | -0.337105 | | 1 1 | 3 1 | 3 | | -0.301459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3738 % Double Excitation Contribution (+/-): 0.0000 % / 1.6262 % ||T1||/||T2|| : 7.7776 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 | | 0.249344 | | 1 1 | 2 1 | 2 | | 0.804856 | | 1 1 | 3 1 | 3 | | -0.377103 | | 1 1 | 6 1 | 6 | | 0.308905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8666 % Double Excitation Contribution (+/-): 0.0000 % / 2.1334 % ||T1||/||T2|| : 6.7730 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 | | 0.440410 | | 1 1 | 2 1 | 2 | | 0.223642 | | 1 1 | 3 1 | 3 | | 0.826066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042395 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043859 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031893 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.039150 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031356 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051082 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045508 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.055833 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029212 ******************************************************************************* -------------------------- 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 0.1831653810 4.9841835573 2 0.2715816037 7.3901113614 3 0.3470001101 9.4423533165 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.744630272199269 @@ 2 2 -7.656214049578678 @@ 2 3 -7.580795543145695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9073 % Double Excitation Contribution : 9.0927 % ||T1||/||T2|| : 3.1619 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 | | 0.772908 | | 2 1 | 2 1 | 2 | | -0.528916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190691 Printed all double excitations greater than 0.060308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5638 % Double Excitation Contribution : 8.4362 % ||T1||/||T2|| : 3.2945 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 | | 0.556152 | | 2 1 | 2 1 | 2 | | 0.747438 | | 2 1 | 4 1 | 4 | | 0.204451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0831 % Double Excitation Contribution : 8.9169 % ||T1||/||T2|| : 3.1960 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 | | 0.936621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 ******************************************************************************* -------------------------- 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 0.1635034131 4.4491541926 2 0.2623558146 7.1390648718 3 0.3321172564 9.0373702677 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.764292240167382 @@ 2 2 -7.665439838596024 @@ 2 3 -7.595678396797350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.0000 % / 1.5458 % ||T1||/||T2|| : 7.9807 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 | | 0.701538 | | 2 1 | 2 1 | 2 | | -0.615501 | | 2 1 | 3 1 | 3 | | 0.259088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9501 % Double Excitation Contribution (+/-): 0.0000 % / 2.0499 % ||T1||/||T2|| : 6.9125 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 | | 0.687492 | | 2 1 | 2 1 | 2 | | 0.639433 | | 2 1 | 4 1 | 4 | | 0.234662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0000 % / 1.9673 % ||T1||/||T2|| : 7.0592 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 | | 0.325080 | | 2 1 | 3 1 | 3 | | 0.922116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 ******************************************************************************* -------------------------- 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 0.1831653810 4.9841835573 2 0.2715816037 7.3901113614 3 0.3470001101 9.4423533165 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.744630272199268 @@ 3 2 -7.656214049578682 @@ 3 3 -7.580795543145694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9073 % Double Excitation Contribution : 9.0927 % ||T1||/||T2|| : 3.1619 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 | | 0.772908 | | 3 1 | 2 1 | 2 | | -0.528916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190691 Printed all double excitations greater than 0.060308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5638 % Double Excitation Contribution : 8.4362 % ||T1||/||T2|| : 3.2945 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 | | 0.556152 | | 3 1 | 2 1 | 2 | | 0.747438 | | 3 1 | 4 1 | 4 | | 0.204451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0831 % Double Excitation Contribution : 8.9169 % ||T1||/||T2|| : 3.1960 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 | | 0.936621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 ******************************************************************************* -------------------------- 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 0.1635034131 4.4491541926 2 0.2623558146 7.1390648718 3 0.3321172564 9.0373702677 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.764292240167382 @@ 3 2 -7.665439838596025 @@ 3 3 -7.595678396797350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.0000 % / 1.5458 % ||T1||/||T2|| : 7.9807 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 | | 0.701538 | | 3 1 | 2 1 | 2 | | -0.615501 | | 3 1 | 3 1 | 3 | | 0.259088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9501 % Double Excitation Contribution (+/-): 0.0000 % / 2.0499 % ||T1||/||T2|| : 6.9125 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 | | 0.687492 | | 3 1 | 2 1 | 2 | | 0.639433 | | 3 1 | 4 1 | 4 | | 0.234662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0000 % / 1.9673 % ||T1||/||T2|| : 7.0592 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 | | 0.325080 | | 3 1 | 3 1 | 3 | | 0.922116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 ******************************************************************************* -------------------------- 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 0.3431076246 9.3364333984 2 0.5873932750 15.9837840891 3 0.7155445576 19.4709578752 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.584688028632310 @@ 4 2 -7.340402378208454 @@ 4 3 -7.212251095670210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9751 % Double Excitation Contribution : 9.0249 % ||T1||/||T2|| : 3.1750 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 | | 0.949646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.190762 Printed all double excitations greater than 0.060083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8293 % Double Excitation Contribution : 97.1707 % ||T1||/||T2|| : 0.1706 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 | | -0.055544 | | 4 1 | 2 1 | 2 | | -0.051984 | | 4 1 | 3 1 | 3 | | -0.149828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8589 Printed all single excitations greater than 0.033641 Printed all double excitations greater than 0.197150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0296 % Double Excitation Contribution : 91.9704 % ||T1||/||T2|| : 0.2955 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 | | 0.130795 | | 4 1 | 3 1 | 3 | | 0.247509 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.470187 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.234738 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.234795 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.415857 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.210390 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.217038 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.210395 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.217036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8748 Printed all single excitations greater than 0.056673 Printed all double excitations greater than 0.191802 ******************************************************************************* -------------------------- 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 0.3431042507 9.3363415896 2 0.5790480931 15.7567001385 3 0.7014049314 19.0861990741 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.584691402546204 @@ 4 2 -7.348747560093901 @@ 4 3 -7.226390721871399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8770 % Double Excitation Contribution (+/-): 0.0000 % / 2.1230 % ||T1||/||T2|| : 6.7900 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 | | 0.984536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7567 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 | -0.294535 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8701 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 : 19.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8621 % Double Excitation Contribution (+/-): 0.0000 % / 99.1379 % ||T1||/||T2|| : 0.0933 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 | | -0.070375 | | 4 1 | 3 1 | 3 | | -0.057923 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.506244 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.283543 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.333654 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.506244 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.283543 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.333654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.018570 Printed all double excitations greater than 0.199136 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 : -7.9277956532345577 Iter. 1: Coupled cluster CC3 energy : -7.9277956522057700 CC3 energy converged to within 0.10D-07 is -7.927795652206 Final 2-norm of the CC vector function: 4.35946705D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8901060545 Total RSTAR energy: -7.9277956532 Total CC3 energy: -7.9277956522 +--------------------------------------------+ ! 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= 0.266310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1448433039 3.9413867917 2 0.2416459188 6.5755199384 3 0.2663095317 7.2466509864 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.782952348342772 @@ 1 2 -7.686149733436772 @@ 1 3 -7.661486120486892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5832 % Double Excitation Contribution : 8.4168 % ||T1||/||T2|| : 3.2986 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 | | 0.854511 | | 1 1 | 2 1 | 2 | | -0.212113 | | 1 1 | 3 1 | 3 | | -0.343271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191398 Printed all double excitations greater than 0.058023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6211 % Double Excitation Contribution : 8.3789 % ||T1||/||T2|| : 3.3068 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 | | 0.875040 | | 1 1 | 3 1 | 3 | | -0.341442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191438 Printed all double excitations greater than 0.057893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1327 % Double Excitation Contribution : 7.8673 % ||T1||/||T2|| : 3.4221 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 | | 0.416940 | | 1 1 | 2 1 | 2 | | 0.262605 | | 1 1 | 3 1 | 3 | | 0.799336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082722 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062956 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.101953 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090991 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.109685 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.191972 Printed all double excitations greater than 0.056097 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= 0.266310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144843 3.941387 2 0.241646 6.575520 3 0.266310 7.246651 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 -7.661486120486895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5832 % Double Excitation Contribution : 8.4168 % ||T1||/||T2|| : 3.2986 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 | | 0.854511 | | 1 1 | 2 1 | 2 | | -0.212113 | | 1 1 | 3 1 | 3 | | -0.343271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191398 Printed all double excitations greater than 0.058023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6211 % Double Excitation Contribution : 8.3789 % ||T1||/||T2|| : 3.3068 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 | | 0.875040 | | 1 1 | 3 1 | 3 | | -0.341442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191438 Printed all double excitations greater than 0.057893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1327 % Double Excitation Contribution : 7.8673 % ||T1||/||T2|| : 3.4221 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 | | 0.416940 | | 1 1 | 2 1 | 2 | | 0.262605 | | 1 1 | 3 1 | 3 | | 0.799336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082722 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062956 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.101953 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090991 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.109685 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.191972 Printed all double excitations greater than 0.056097 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= 0.241646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144843 3.941387 2 0.241646 6.575520 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 -7.686149733436772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5832 % Double Excitation Contribution : 8.4168 % ||T1||/||T2|| : 3.2986 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 | | 0.854511 | | 1 1 | 2 1 | 2 | | -0.212113 | | 1 1 | 3 1 | 3 | | -0.343271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191398 Printed all double excitations greater than 0.058023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6211 % Double Excitation Contribution : 8.3789 % ||T1||/||T2|| : 3.3068 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 | | 0.875040 | | 1 1 | 3 1 | 3 | | -0.341442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191438 Printed all double excitations greater than 0.057893 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144843 3.941387 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 -7.782952348342773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5832 % Double Excitation Contribution : 8.4168 % ||T1||/||T2|| : 3.2986 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 | | 0.854511 | | 1 1 | 2 1 | 2 | | -0.212113 | | 1 1 | 3 1 | 3 | | -0.343271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191398 Printed all double excitations greater than 0.058023 -------------------------- 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= 0.265514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1319504328 3.5905539242 2 0.2221258514 6.0443518855 3 0.2655136399 7.2249936687 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.795845219383466 @@ 1 2 -7.705669800803054 @@ 1 3 -7.662282012292756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8072 % Double Excitation Contribution (+/-): 0.0000 % / 1.1928 % ||T1||/||T2|| : 9.1013 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 | | 0.840890 | | 1 1 | 2 1 | 2 | | -0.337105 | | 1 1 | 3 1 | 3 | | -0.301459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3738 % Double Excitation Contribution (+/-): 0.0000 % / 1.6262 % ||T1||/||T2|| : 7.7776 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 | | 0.249344 | | 1 1 | 2 1 | 2 | | 0.804856 | | 1 1 | 3 1 | 3 | | -0.377103 | | 1 1 | 6 1 | 6 | | 0.308905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8666 % Double Excitation Contribution (+/-): 0.0000 % / 2.1334 % ||T1||/||T2|| : 6.7730 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 | | 0.440410 | | 1 1 | 2 1 | 2 | | 0.223642 | | 1 1 | 3 1 | 3 | | 0.826066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042395 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043859 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031893 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.039150 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031356 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051082 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045508 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.055833 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029212 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= 0.265514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131950 3.590554 2 0.222126 6.044352 3 0.265514 7.224994 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 -7.662282012292756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8072 % Double Excitation Contribution (+/-): 0.0000 % / 1.1928 % ||T1||/||T2|| : 9.1013 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 | | 0.840890 | | 1 1 | 2 1 | 2 | | -0.337105 | | 1 1 | 3 1 | 3 | | -0.301459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3738 % Double Excitation Contribution (+/-): 0.0000 % / 1.6262 % ||T1||/||T2|| : 7.7776 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 | | 0.249344 | | 1 1 | 2 1 | 2 | | 0.804856 | | 1 1 | 3 1 | 3 | | -0.377103 | | 1 1 | 6 1 | 6 | | 0.308905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8666 % Double Excitation Contribution (+/-): 0.0000 % / 2.1334 % ||T1||/||T2|| : 6.7730 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 | | 0.440410 | | 1 1 | 2 1 | 2 | | 0.223642 | | 1 1 | 3 1 | 3 | | 0.826066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042395 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043859 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031893 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.039150 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031356 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051082 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045508 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.055833 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029212 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= 0.222126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131950 3.590554 2 0.222126 6.044352 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 -7.705669800803054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8072 % Double Excitation Contribution (+/-): 0.0000 % / 1.1928 % ||T1||/||T2|| : 9.1013 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 | | 0.840890 | | 1 1 | 2 1 | 2 | | -0.337105 | | 1 1 | 3 1 | 3 | | -0.301459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3738 % Double Excitation Contribution (+/-): 0.0000 % / 1.6262 % ||T1||/||T2|| : 7.7776 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 | | 0.249344 | | 1 1 | 2 1 | 2 | | 0.804856 | | 1 1 | 3 1 | 3 | | -0.377103 | | 1 1 | 6 1 | 6 | | 0.308905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025505 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131950 3.590554 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 -7.795845219383465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8072 % Double Excitation Contribution (+/-): 0.0000 % / 1.1928 % ||T1||/||T2|| : 9.1013 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 | | 0.840890 | | 1 1 | 2 1 | 2 | | -0.337105 | | 1 1 | 3 1 | 3 | | -0.301459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021843 ******************************************************************************* -------------------------- 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= 0.347000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1831653809 4.9841835549 2 0.2715816035 7.3901113576 3 0.3470001099 9.4423533115 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.744630271257568 @@ 2 2 -7.656214048689568 @@ 2 3 -7.580795542299995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9073 % Double Excitation Contribution : 9.0927 % ||T1||/||T2|| : 3.1619 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 | | 0.772908 | | 2 1 | 2 1 | 2 | | -0.528916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190691 Printed all double excitations greater than 0.060308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5638 % Double Excitation Contribution : 8.4362 % ||T1||/||T2|| : 3.2945 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 | | 0.556152 | | 2 1 | 2 1 | 2 | | 0.747438 | | 2 1 | 4 1 | 4 | | 0.204451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0831 % Double Excitation Contribution : 8.9169 % ||T1||/||T2|| : 3.1960 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 | | 0.936621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 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= 0.347000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183165 4.984184 2 0.271582 7.390111 3 0.347000 9.442353 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 -7.580795542299996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9073 % Double Excitation Contribution : 9.0927 % ||T1||/||T2|| : 3.1619 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 | | 0.772908 | | 2 1 | 2 1 | 2 | | -0.528916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190691 Printed all double excitations greater than 0.060308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5638 % Double Excitation Contribution : 8.4362 % ||T1||/||T2|| : 3.2945 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 | | 0.556152 | | 2 1 | 2 1 | 2 | | 0.747438 | | 2 1 | 4 1 | 4 | | 0.204451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0831 % Double Excitation Contribution : 8.9169 % ||T1||/||T2|| : 3.1960 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 | | 0.936621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 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= 0.271582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183165 4.984184 2 0.271582 7.390111 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 -7.656214048689568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9073 % Double Excitation Contribution : 9.0927 % ||T1||/||T2|| : 3.1619 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 | | 0.772908 | | 2 1 | 2 1 | 2 | | -0.528916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190691 Printed all double excitations greater than 0.060308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5638 % Double Excitation Contribution : 8.4362 % ||T1||/||T2|| : 3.2945 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 | | 0.556152 | | 2 1 | 2 1 | 2 | | 0.747438 | | 2 1 | 4 1 | 4 | | 0.204451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058090 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183165 4.984184 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 -7.744630271257568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9073 % Double Excitation Contribution : 9.0927 % ||T1||/||T2|| : 3.1619 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 | | 0.772908 | | 2 1 | 2 1 | 2 | | -0.528916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190691 Printed all double excitations greater than 0.060308 ******************************************************************************* -------------------------- 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= 0.332117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1635034136 4.4491542070 2 0.2623558158 7.1390649025 3 0.3321172576 9.0373702985 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.764292238611638 @@ 2 2 -7.665439836442005 @@ 2 3 -7.595678394636039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.0000 % / 1.5458 % ||T1||/||T2|| : 7.9807 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 | | 0.701538 | | 2 1 | 2 1 | 2 | | -0.615501 | | 2 1 | 3 1 | 3 | | 0.259088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9501 % Double Excitation Contribution (+/-): 0.0000 % / 2.0499 % ||T1||/||T2|| : 6.9125 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 | | 0.687492 | | 2 1 | 2 1 | 2 | | 0.639433 | | 2 1 | 4 1 | 4 | | 0.234662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0000 % / 1.9673 % ||T1||/||T2|| : 7.0592 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 | | 0.325080 | | 2 1 | 3 1 | 3 | | 0.922116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 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= 0.332117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163503 4.449154 2 0.262356 7.139065 3 0.332117 9.037370 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 -7.595678394636039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.0000 % / 1.5458 % ||T1||/||T2|| : 7.9807 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 | | 0.701538 | | 2 1 | 2 1 | 2 | | -0.615501 | | 2 1 | 3 1 | 3 | | 0.259088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9501 % Double Excitation Contribution (+/-): 0.0000 % / 2.0499 % ||T1||/||T2|| : 6.9125 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 | | 0.687492 | | 2 1 | 2 1 | 2 | | 0.639433 | | 2 1 | 4 1 | 4 | | 0.234662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0000 % / 1.9673 % ||T1||/||T2|| : 7.0592 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 | | 0.325080 | | 2 1 | 3 1 | 3 | | 0.922116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 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= 0.262356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163503 4.449154 2 0.262356 7.139065 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 -7.665439836442005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.0000 % / 1.5458 % ||T1||/||T2|| : 7.9807 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 | | 0.701538 | | 2 1 | 2 1 | 2 | | -0.615501 | | 2 1 | 3 1 | 3 | | 0.259088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9501 % Double Excitation Contribution (+/-): 0.0000 % / 2.0499 % ||T1||/||T2|| : 6.9125 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 | | 0.687492 | | 2 1 | 2 1 | 2 | | 0.639433 | | 2 1 | 4 1 | 4 | | 0.234662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028635 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163503 4.449154 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 -7.764292238611638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.0000 % / 1.5458 % ||T1||/||T2|| : 7.9807 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 | | 0.701538 | | 2 1 | 2 1 | 2 | | -0.615501 | | 2 1 | 3 1 | 3 | | 0.259088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 ******************************************************************************* -------------------------- 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= 0.347000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1831653809 4.9841835549 2 0.2715816035 7.3901113576 3 0.3470001099 9.4423533115 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.744630271257569 @@ 3 2 -7.656214048689566 @@ 3 3 -7.580795542299997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9073 % Double Excitation Contribution : 9.0927 % ||T1||/||T2|| : 3.1619 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 | | 0.772908 | | 3 1 | 2 1 | 2 | | -0.528916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190691 Printed all double excitations greater than 0.060308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5638 % Double Excitation Contribution : 8.4362 % ||T1||/||T2|| : 3.2945 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 | | 0.556152 | | 3 1 | 2 1 | 2 | | 0.747438 | | 3 1 | 4 1 | 4 | | 0.204451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0831 % Double Excitation Contribution : 8.9169 % ||T1||/||T2|| : 3.1960 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 | | 0.936621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 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= 0.347000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183165 4.984184 2 0.271582 7.390111 3 0.347000 9.442353 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 -7.580795542299997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9073 % Double Excitation Contribution : 9.0927 % ||T1||/||T2|| : 3.1619 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 | | 0.772908 | | 3 1 | 2 1 | 2 | | -0.528916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190691 Printed all double excitations greater than 0.060308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5638 % Double Excitation Contribution : 8.4362 % ||T1||/||T2|| : 3.2945 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 | | 0.556152 | | 3 1 | 2 1 | 2 | | 0.747438 | | 3 1 | 4 1 | 4 | | 0.204451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0831 % Double Excitation Contribution : 8.9169 % ||T1||/||T2|| : 3.1960 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 | | 0.936621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 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= 0.271582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183165 4.984184 2 0.271582 7.390111 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 -7.656214048689566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9073 % Double Excitation Contribution : 9.0927 % ||T1||/||T2|| : 3.1619 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 | | 0.772908 | | 3 1 | 2 1 | 2 | | -0.528916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190691 Printed all double excitations greater than 0.060308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5638 % Double Excitation Contribution : 8.4362 % ||T1||/||T2|| : 3.2945 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 | | 0.556152 | | 3 1 | 2 1 | 2 | | 0.747438 | | 3 1 | 4 1 | 4 | | 0.204451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058090 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183165 4.984184 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 -7.744630271257568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9073 % Double Excitation Contribution : 9.0927 % ||T1||/||T2|| : 3.1619 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 | | 0.772908 | | 3 1 | 2 1 | 2 | | -0.528916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190691 Printed all double excitations greater than 0.060308 ******************************************************************************* -------------------------- 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= 0.332117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1635034136 4.4491542070 2 0.2623558158 7.1390649025 3 0.3321172576 9.0373702985 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.764292238611638 @@ 3 2 -7.665439836442004 @@ 3 3 -7.595678394636039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.0000 % / 1.5458 % ||T1||/||T2|| : 7.9807 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 | | 0.701538 | | 3 1 | 2 1 | 2 | | -0.615501 | | 3 1 | 3 1 | 3 | | 0.259088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9501 % Double Excitation Contribution (+/-): 0.0000 % / 2.0499 % ||T1||/||T2|| : 6.9125 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 | | 0.687492 | | 3 1 | 2 1 | 2 | | 0.639433 | | 3 1 | 4 1 | 4 | | 0.234662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0000 % / 1.9673 % ||T1||/||T2|| : 7.0592 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 | | 0.325080 | | 3 1 | 3 1 | 3 | | 0.922116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 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= 0.332117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163503 4.449154 2 0.262356 7.139065 3 0.332117 9.037370 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 -7.595678394636040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.0000 % / 1.5458 % ||T1||/||T2|| : 7.9807 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 | | 0.701538 | | 3 1 | 2 1 | 2 | | -0.615501 | | 3 1 | 3 1 | 3 | | 0.259088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9501 % Double Excitation Contribution (+/-): 0.0000 % / 2.0499 % ||T1||/||T2|| : 6.9125 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 | | 0.687492 | | 3 1 | 2 1 | 2 | | 0.639433 | | 3 1 | 4 1 | 4 | | 0.234662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0000 % / 1.9673 % ||T1||/||T2|| : 7.0592 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 | | 0.325080 | | 3 1 | 3 1 | 3 | | 0.922116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 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= 0.262356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163503 4.449154 2 0.262356 7.139065 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 -7.665439836442003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.0000 % / 1.5458 % ||T1||/||T2|| : 7.9807 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 | | 0.701538 | | 3 1 | 2 1 | 2 | | -0.615501 | | 3 1 | 3 1 | 3 | | 0.259088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9501 % Double Excitation Contribution (+/-): 0.0000 % / 2.0499 % ||T1||/||T2|| : 6.9125 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 | | 0.687492 | | 3 1 | 2 1 | 2 | | 0.639433 | | 3 1 | 4 1 | 4 | | 0.234662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028635 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163503 4.449154 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 -7.764292238611638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.0000 % / 1.5458 % ||T1||/||T2|| : 7.9807 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 | | 0.701538 | | 3 1 | 2 1 | 2 | | -0.615501 | | 3 1 | 3 1 | 3 | | 0.259088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 ******************************************************************************* -------------------------- 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= 0.715545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3431076244 9.3364333935 2 0.5873932740 15.9837840613 3 0.7155445566 19.4709578477 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.584688027782732 @@ 4 2 -7.340402378201928 @@ 4 3 -7.212251095654878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9751 % Double Excitation Contribution : 9.0249 % ||T1||/||T2|| : 3.1750 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 | | 0.949646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.190762 Printed all double excitations greater than 0.060083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8293 % Double Excitation Contribution : 97.1707 % ||T1||/||T2|| : 0.1706 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 | | -0.055544 | | 4 1 | 2 1 | 2 | | -0.051984 | | 4 1 | 3 1 | 3 | | -0.149828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8589 Printed all single excitations greater than 0.033641 Printed all double excitations greater than 0.197150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0296 % Double Excitation Contribution : 91.9704 % ||T1||/||T2|| : 0.2955 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 | | 0.130795 | | 4 1 | 3 1 | 3 | | 0.247509 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.470187 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.234738 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.234795 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.415857 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.210390 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.217038 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.210395 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.217036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8748 Printed all single excitations greater than 0.056673 Printed all double excitations greater than 0.191802 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= 0.715545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343108 9.336433 2 0.587393 15.983784 3 0.715545 19.470958 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 -7.212251095654877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9751 % Double Excitation Contribution : 9.0249 % ||T1||/||T2|| : 3.1750 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 | | 0.949646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.190762 Printed all double excitations greater than 0.060083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8293 % Double Excitation Contribution : 97.1707 % ||T1||/||T2|| : 0.1706 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 | | -0.055544 | | 4 1 | 2 1 | 2 | | -0.051984 | | 4 1 | 3 1 | 3 | | -0.149828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8589 Printed all single excitations greater than 0.033641 Printed all double excitations greater than 0.197150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0296 % Double Excitation Contribution : 91.9704 % ||T1||/||T2|| : 0.2955 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 | | 0.130795 | | 4 1 | 3 1 | 3 | | 0.247509 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.470187 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.234738 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.234795 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.415857 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.210390 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.217038 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.210395 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.217036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8748 Printed all single excitations greater than 0.056673 Printed all double excitations greater than 0.191802 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= 0.587393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343108 9.336433 2 0.587393 15.983784 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 -7.340402378201927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9751 % Double Excitation Contribution : 9.0249 % ||T1||/||T2|| : 3.1750 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 | | 0.949646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.190762 Printed all double excitations greater than 0.060083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8293 % Double Excitation Contribution : 97.1707 % ||T1||/||T2|| : 0.1706 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 | | -0.055544 | | 4 1 | 2 1 | 2 | | -0.051984 | | 4 1 | 3 1 | 3 | | -0.149828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8589 Printed all single excitations greater than 0.033641 Printed all double excitations greater than 0.197150 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343108 9.336433 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 -7.584688027782732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9751 % Double Excitation Contribution : 9.0249 % ||T1||/||T2|| : 3.1750 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 | | 0.949646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.190762 Printed all double excitations greater than 0.060083 ******************************************************************************* -------------------------- 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= 0.701405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3431042518 9.3363416202 2 0.5790480921 15.7567001105 3 0.7014049303 19.0861990464 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.584691400389530 @@ 4 2 -7.348747560093883 @@ 4 3 -7.226390721860327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8770 % Double Excitation Contribution (+/-): 0.0000 % / 2.1230 % ||T1||/||T2|| : 6.7900 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 | | 0.984536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7567 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 | -0.294535 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8701 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 : 19.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8621 % Double Excitation Contribution (+/-): 0.0000 % / 99.1379 % ||T1||/||T2|| : 0.0933 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 | | -0.070375 | | 4 1 | 3 1 | 3 | | -0.057923 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.506244 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.283543 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.333654 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.506244 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.283543 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.333654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.018570 Printed all double excitations greater than 0.199136 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= 0.701405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343104 9.336342 2 0.579048 15.756700 3 0.701405 19.086199 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 -7.226390721860327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8770 % Double Excitation Contribution (+/-): 0.0000 % / 2.1230 % ||T1||/||T2|| : 6.7900 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 | | 0.984536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7567 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 | -0.294535 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8701 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 : 19.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8621 % Double Excitation Contribution (+/-): 0.0000 % / 99.1379 % ||T1||/||T2|| : 0.0933 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 | | -0.070375 | | 4 1 | 3 1 | 3 | | -0.057923 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.506244 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.283543 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.333654 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.506244 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.283543 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.333654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.018570 Printed all double excitations greater than 0.199136 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= 0.579048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343104 9.336342 2 0.579048 15.756700 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 -7.348747560093883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8770 % Double Excitation Contribution (+/-): 0.0000 % / 2.1230 % ||T1||/||T2|| : 6.7900 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 | | 0.984536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7567 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 | -0.294535 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8701 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= 0.343104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343104 9.336342 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 -7.584691400389530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8770 % Double Excitation Contribution (+/-): 0.0000 % / 2.1230 % ||T1||/||T2|| : 6.7900 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 | | 0.984536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029141 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8901060545 Total MP2 energy: -7.9191798917 Total CC2 energy: -7.9192372183 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1532765 | 4.17086 | 33640.296 | 96.51 | | ^1A1 | 2 | 0.2497593 | 6.79630 | 54815.837 | 96.14 | | ^1A1 | 3 | 0.2718604 | 7.39770 | 59666.469 | 95.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1343063 | 3.65466 | 29476.815 | 99.52 | | ^3A1 | 2 | 0.2259717 | 6.14900 | 49595.050 | 99.29 | | ^3A1 | 3 | 0.2713352 | 7.38341 | 59551.185 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1917096 | 5.21668 | 42075.387 | 95.69 | | ^1B1 | 2 | 0.2779343 | 7.56298 | 60999.520 | 95.72 | | ^1B1 | 3 | 0.3567238 | 9.70695 | 78291.826 | 96.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1680330 | 4.57241 | 36878.988 | 99.48 | | ^3B1 | 2 | 0.2672846 | 7.27318 | 58662.183 | 98.98 | | ^3B1 | 3 | 0.3390835 | 9.22693 | 74420.224 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1917096 | 5.21668 | 42075.387 | 95.69 | | ^1B2 | 2 | 0.2779343 | 7.56298 | 60999.520 | 95.72 | | ^1B2 | 3 | 0.3567238 | 9.70695 | 78291.826 | 96.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1680330 | 4.57241 | 36878.988 | 99.48 | | ^3B2 | 2 | 0.2672846 | 7.27318 | 58662.183 | 98.98 | | ^3B2 | 3 | 0.3390835 | 9.22693 | 74420.224 | 99.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3513257 | 9.56006 | 77107.087 | 95.62 | | ^1A2 | 2 | 0.7177781 | 19.53174 | 157534.093 | 0.05 | | ^1A2 | 3 | 0.7859871 | 21.38780 | 172504.231 | 85.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3517978 | 9.57291 | 77210.693 | 99.22 | | ^3A2 | 2 | 0.7175944 | 19.52674 | 157493.760 | 0.00 | | ^3A2 | 3 | 0.7846623 | 21.35175 | 172213.476 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7659607489 2 ^1A1 -7.6694778842 3 ^1A1 -7.6473767805 1 ^3A1 -7.7849309680 2 ^3A1 -7.6932655418 3 ^3A1 -7.6479020543 1 ^1B1 -7.7275276469 2 ^1B1 -7.6413029533 3 ^1B1 -7.5625134079 1 ^3B1 -7.7512041853 2 ^3B1 -7.6519526432 3 ^3B1 -7.5801537232 1 ^1B2 -7.7275276469 2 ^1B2 -7.6413029533 3 ^1B2 -7.5625134079 1 ^3B2 -7.7512041853 2 ^3B2 -7.6519526432 3 ^3B2 -7.5801537232 1 ^1A2 -7.5679114766 2 ^1A2 -7.2014590691 3 ^1A2 -7.1332501003 1 ^3A2 -7.5674394116 2 ^3A2 -7.2016428388 3 ^3A2 -7.1345748800 Total SCF energy: -7.8901060545 Total RSTAR energy: -7.9192372183 Total CCSD energy: -7.9277956532 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1448433 | 3.94139 | 31789.430 | 91.58 | | ^1A1 | 2 | 0.2416459 | 6.57552 | 53035.148 | 91.62 | | ^1A1 | 3 | 0.2663095 | 7.24665 | 58448.186 | 92.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1319504 | 3.59055 | 28959.773 | 98.81 | | ^3A1 | 2 | 0.2221259 | 6.04435 | 48750.989 | 98.37 | | ^3A1 | 3 | 0.2655136 | 7.22499 | 58273.507 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 | | ^1B1 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 | | ^1B1 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 | | ^3B1 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 | | ^3B1 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 | | ^1B2 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 | | ^1B2 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 | | ^3B2 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 | | ^3B2 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3431076 | 9.33643 | 75303.419 | 90.98 | | ^1A2 | 2 | 0.5873933 | 15.98378 | 128917.921 | 2.83 | | ^1A2 | 3 | 0.7155446 | 19.47096 | 157043.877 | 8.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3431043 | 9.33634 | 75302.678 | 97.88 | | ^3A2 | 2 | 0.5790481 | 15.75670 | 127086.366 | 0.00 | | ^3A2 | 3 | 0.7014049 | 19.08620 | 153940.587 | 0.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7829523509 2 ^1A1 -7.6861497352 3 ^1A1 -7.6614861217 1 ^3A1 -7.7958452192 2 ^3A1 -7.7056698027 3 ^3A1 -7.6622820145 1 ^1B1 -7.7446302722 2 ^1B1 -7.6562140496 3 ^1B1 -7.5807955431 1 ^3B1 -7.7642922402 2 ^3B1 -7.6654398386 3 ^3B1 -7.5956783968 1 ^1B2 -7.7446302722 2 ^1B2 -7.6562140496 3 ^1B2 -7.5807955431 1 ^3B2 -7.7642922402 2 ^3B2 -7.6654398386 3 ^3B2 -7.5956783968 1 ^1A2 -7.5846880286 2 ^1A2 -7.3404023782 3 ^1A2 -7.2122510957 1 ^3A2 -7.5846914025 2 ^3A2 -7.3487475601 3 ^3A2 -7.2263907219 Total SCF energy: -7.8901060545 Total RSTAR energy: -7.9277956532 Total CC3 energy: -7.9277956522 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1448433 | 3.94139 | 31789.430 | 91.58 | | ^1A1 | 2 | 0.2416459 | 6.57552 | 53035.148 | 91.62 | | ^1A1 | 3 | 0.2663095 | 7.24665 | 58448.186 | 92.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1319504 | 3.59055 | 28959.772 | 98.81 | | ^3A1 | 2 | 0.2221259 | 6.04435 | 48750.989 | 98.37 | | ^3A1 | 3 | 0.2655136 | 7.22499 | 58273.508 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 | | ^1B1 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 | | ^1B1 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 | | ^3B1 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 | | ^3B1 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 | | ^1B2 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 | | ^1B2 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 | | ^3B2 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 | | ^3B2 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3431076 | 9.33643 | 75303.419 | 90.98 | | ^1A2 | 2 | 0.5873933 | 15.98378 | 128917.921 | 2.83 | | ^1A2 | 3 | 0.7155446 | 19.47096 | 157043.876 | 8.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3431043 | 9.33634 | 75302.678 | 97.88 | | ^3A2 | 2 | 0.5790481 | 15.75670 | 127086.365 | 0.00 | | ^3A2 | 3 | 0.7014049 | 19.08620 | 153940.587 | 0.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7829523483 2 ^1A1 -7.6861497334 3 ^1A1 -7.6614861205 1 ^3A1 -7.7958452194 2 ^3A1 -7.7056698008 3 ^3A1 -7.6622820123 1 ^1B1 -7.7446302713 2 ^1B1 -7.6562140487 3 ^1B1 -7.5807955423 1 ^3B1 -7.7642922386 2 ^3B1 -7.6654398364 3 ^3B1 -7.5956783946 1 ^1B2 -7.7446302713 2 ^1B2 -7.6562140487 3 ^1B2 -7.5807955423 1 ^3B2 -7.7642922386 2 ^3B2 -7.6654398364 3 ^3B2 -7.5956783946 1 ^1A2 -7.5846880278 2 ^1A2 -7.3404023782 3 ^1A2 -7.2122510957 1 ^3A2 -7.5846914004 2 ^3A2 -7.3487475601 3 ^3A2 -7.2263907219 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 280.618 46.305 Date and time (Linux) : Wed Oct 9 17:26:26 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 41 seconds Total wall time used in DALTON: 46.43 seconds Date and time (Linux) : Wed Oct 9 17:26:26 2019 Host name : nazare020.cluster