************************************************************************ *************** 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 17:22:00 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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 -0.12560398 Isotope 1 1 : 0.00000000 0.00000000 0.87439602 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 -0.1256039821 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.246772 0.000000 1.000000 0.000000 IC 0.246772 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 2047960.77 MHz ( 68.312618 cm-1) @ Nuclear repulsion energy : 3.000000000000 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 0.49758407 1.26473248 4.21869344 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.07 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.635787 -0.448543 -0.147613 -0.072057 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 17:22:00 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.14118047123 1.97D+00 -7.14D+00 2 0 0 0 Virial theorem: -V/T = 1.757804 @ MULPOP Li 0.28; H -0.28; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.26696267259 3.47D-01 -1.26D-01 2 0 0 0 Virial theorem: -V/T = 1.828172 @ MULPOP Li -0.48; H 0.48; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.27745780533 7.34D-02 -1.05D-02 2 0 0 0 Virial theorem: -V/T = 1.835057 @ MULPOP Li -0.50; H 0.50; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.27956874134 3.74D-02 -2.11D-03 2 0 0 0 Virial theorem: -V/T = 1.836116 @ MULPOP Li -0.44; H 0.44; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.28069475051 1.21D-02 -1.13D-03 2 0 0 0 Virial theorem: -V/T = 1.836036 @ MULPOP Li -0.38; H 0.38; ----------------------------------------------------------------------------- @ 6 -7.28086637972 3.49D-03 -1.72D-04 2 0 0 0 Virial theorem: -V/T = 1.835884 @ MULPOP Li -0.36; H 0.36; ----------------------------------------------------------------------------- @ 7 -7.28088290367 3.61D-04 -1.65D-05 2 0 0 0 Virial theorem: -V/T = 1.835840 @ MULPOP Li -0.36; H 0.36; ----------------------------------------------------------------------------- @ 8 -7.28088298682 4.04D-05 -8.31D-08 2 0 0 0 Virial theorem: -V/T = 1.835837 @ MULPOP Li -0.36; H 0.36; ----------------------------------------------------------------------------- @ 9 -7.28088298778 5.87D-06 -9.65D-10 2 0 0 0 Virial theorem: -V/T = 1.835837 @ MULPOP Li -0.36; H 0.36; ----------------------------------------------------------------------------- @ 10 -7.28088298780 1.18D-06 -1.42D-11 2 0 0 0 Virial theorem: -V/T = 1.835837 @ MULPOP Li -0.36; H 0.36; ----------------------------------------------------------------------------- @ 11 -7.28088298780 3.50D-07 -5.63D-13 2 0 0 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -7.280882987799 3.50D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.78453885 -0.27315553 -0.00277620 0.06101438 0.09378348 0.21089041 0.23031800 0.23230578 0.35001220 0.55919804 0.64263762 0.71508844 0.74189240 0.77736147 1.03869160 1.21352337 1.72521263 2.11915405 2.46741974 3.53333421 4.42771713 4.60197264 2 B1 0.03400522 0.11424025 0.22976442 0.34676848 0.68864299 0.75605932 0.75847947 0.88458696 1.81561303 3.46129826 4.49853985 3 B2 0.03400522 0.11424025 0.22976442 0.34676848 0.68864299 0.75605932 0.75847947 0.88458696 1.81561303 3.46129826 4.49853985 4 A2 0.23230578 0.71508844 0.77736147 3.53333421 E(LUMO) : -0.00277620 au (symmetry 1) - E(HOMO) : -0.27315553 au (symmetry 1) ------------------------------------------ gap : 0.27037933 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.194 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.280882987799 @ Nuclear repulsion: 3.000000000000 @ Electronic energy: -10.280882987799 @ Final gradient norm: 0.000000350304 Date and time (Linux) : Wed Oct 9 17:22:00 2019 Host name : nazare070.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 1.1326 0.1097 -0.1212 0.1543 -0.5254 -0.0009 0.2856 2 Li :s 0.8373 2.3086 -0.5951 0.9934 -3.6690 0.0720 1.4498 3 Li :s -0.3211 -0.4526 0.9883 5.1975 0.9909 2.8657 17.5687 4 Li :s -0.4320 -1.0509 1.3873 -1.1201 4.7830 0.3302 -1.2090 5 Li :pz 0.0695 1.8173 -0.4746 0.9170 2.9184 0.5455 -1.3817 6 Li :pz -0.0380 -0.7933 0.1697 1.5260 -1.3347 -0.5921 5.6065 7 Li :pz -0.0264 -0.7056 -0.2894 -1.9179 -1.2814 0.1396 -0.6623 8 Li :dxx -0.0256 -0.0495 0.0008 0.2334 -0.3350 0.2681 0.8239 9 Li :dyy -0.0256 -0.0495 0.0008 0.2334 -0.3350 0.2681 0.8239 10 Li :dzz -0.0244 -0.0249 -0.0066 0.2176 -0.2650 -0.0248 0.7211 11 Li :dxx -0.0171 -0.0517 -0.1405 -0.2935 -0.4777 -0.5374 -0.9644 12 Li :dyy -0.0171 -0.0517 -0.1405 -0.2935 -0.4777 -0.5374 -0.9644 13 Li :dzz -0.0184 -0.0571 -0.0504 0.0750 -0.7006 0.5853 0.3534 14 Li :fxxz -0.0011 -0.0166 0.0121 0.1183 -0.1030 0.1913 0.4296 15 Li :fyyz -0.0011 -0.0166 0.0121 0.1183 -0.1030 0.1913 0.4296 16 Li :fzzz -0.0025 -0.0146 0.0112 0.1392 -0.1148 0.1427 0.4713 17 H :s 0.4204 0.8751 -0.2919 0.1085 0.0423 0.4344 -0.9644 18 H :s -0.2380 -0.2874 -0.0012 1.0470 -1.7303 0.5108 3.8759 19 H :s -0.1388 -0.2919 -0.5674 -6.9211 2.2807 -4.4312 -22.1841 20 H :pz -0.0353 -0.0037 0.0143 -0.0022 0.0379 -0.0102 0.0124 21 H :pz 0.0143 0.0055 0.0395 -0.1965 0.3852 0.0374 -0.5919 22 H :dxx -0.0063 0.0051 0.0020 -0.0136 0.0171 0.0153 -0.0443 23 H :dyy -0.0063 0.0051 0.0020 -0.0136 0.0171 0.0153 -0.0443 24 H :dzz 0.0040 0.0054 -0.0057 -0.0046 -0.0158 0.0116 -0.0230 Orbital 8 9 10 11 12 1 Li :s 0.0000 -1.2292 -0.7466 -0.0059 0.0000 2 Li :s 0.0000 -5.9664 -4.8526 0.0714 0.0000 3 Li :s 0.0000 5.4607 -30.1170 1.9586 0.0000 4 Li :s -0.0000 5.8521 2.8764 -0.2209 -0.0000 5 Li :pz 0.0000 5.2320 -2.7698 3.6146 -0.0000 6 Li :pz -0.0000 -3.0583 -4.0595 -0.7458 0.0000 7 Li :pz -0.0000 -2.0131 1.8724 -1.7115 0.0000 8 Li :dxx 0.1199 -0.8399 -1.8311 -0.5660 0.6489 9 Li :dyy -0.1199 -0.8399 -1.8311 -0.5660 -0.6489 10 Li :dzz -0.0000 -0.5977 -1.4509 0.5920 0.0000 11 Li :dxx -0.5805 -1.2425 1.6307 0.1718 -0.4190 12 Li :dyy 0.5805 -1.2425 1.6307 0.1718 0.4190 13 Li :dzz -0.0000 -1.5764 -0.2116 -0.5040 0.0000 14 Li :fxxz 0.0272 -0.2780 -0.9374 -0.2381 -0.2313 15 Li :fyyz -0.0272 -0.2780 -0.9374 -0.2381 0.2313 16 Li :fzzz 0.0000 -0.3099 -1.0297 -0.2448 0.0000 17 H :s -0.0000 0.1438 0.4827 0.1501 -0.0000 18 H :s 0.0000 -4.2896 -7.6704 -0.2736 0.0000 19 H :s 0.0000 5.5446 42.7290 -1.0173 -0.0000 20 H :pz 0.0000 0.1123 0.0007 0.0294 -0.0000 21 H :pz 0.0000 0.9367 1.2675 -0.0945 -0.0000 22 H :dxx -0.0074 0.0505 0.0773 -0.0523 -0.0006 23 H :dyy 0.0074 0.0505 0.0773 -0.0523 0.0006 24 H :dzz 0.0000 -0.0380 0.0319 -0.0514 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.5510 0.8979 0.8647 -3.2543 3.7409 2.9482 -0.0000 2 Li :px -0.5054 1.2019 -0.4423 3.8997 -1.8704 -1.3641 0.0000 3 Li :px 0.8689 -1.5098 -0.3320 0.4565 -1.4581 -1.1801 0.0000 4 Li :dxz 0.0293 0.0468 0.4485 0.1488 1.7355 0.4263 0.0000 5 Li :dxz -0.1050 -0.1862 -1.2152 0.0525 -0.9955 -0.1131 0.0000 6 Li :fxxx 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 -0.2041 7 Li :fxyy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 0.6124 8 Li :fxzz 0.0159 -0.0484 0.0374 -0.1803 -0.1378 0.5720 0.0000 9 H :px 0.0048 0.0112 0.0047 -0.0073 0.0527 0.0318 0.0000 10 H :px -0.0093 -0.0433 -0.3249 -0.1335 -0.5804 -0.4848 0.0000 11 H :dxz -0.0004 0.0011 0.0205 0.0073 0.0354 0.0113 0.0000 Orbital 8 9 10 1 Li :px -5.6395 -19.0867 4.1135 2 Li :px 1.3713 9.8509 -1.6048 3 Li :px 2.6171 7.3531 -1.7337 4 Li :dxz 0.2016 -2.0516 -0.0716 5 Li :dxz -0.1033 0.6557 -0.0067 6 Li :fxxx 0.4278 0.4411 -0.1917 7 Li :fxyy 0.4278 0.4411 -0.1917 8 Li :fxzz 0.5053 0.0739 -0.2933 9 H :px 0.0025 0.0150 -0.7541 10 H :px 0.0147 3.8270 0.1841 11 H :dxz -0.0273 -0.2193 0.9905 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.5510 0.8979 0.8647 -3.2543 3.7409 2.9482 -0.0000 2 Li :py -0.5054 1.2019 -0.4423 3.8997 -1.8704 -1.3641 0.0000 3 Li :py 0.8689 -1.5098 -0.3320 0.4565 -1.4581 -1.1801 0.0000 4 Li :dyz 0.0293 0.0468 0.4485 0.1488 1.7355 0.4263 0.0000 5 Li :dyz -0.1050 -0.1862 -1.2152 0.0525 -0.9955 -0.1131 -0.0000 6 Li :fxxy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 0.6124 7 Li :fyyy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 -0.2041 8 Li :fyzz 0.0159 -0.0484 0.0374 -0.1803 -0.1378 0.5720 0.0000 9 H :py 0.0048 0.0112 0.0047 -0.0073 0.0527 0.0318 0.0000 10 H :py -0.0093 -0.0433 -0.3249 -0.1335 -0.5804 -0.4848 0.0000 11 H :dyz -0.0004 0.0011 0.0205 0.0073 0.0354 0.0113 0.0000 Orbital 8 9 10 1 Li :py -5.6395 -19.0867 4.1135 2 Li :py 1.3713 9.8509 -1.6048 3 Li :py 2.6171 7.3531 -1.7337 4 Li :dyz 0.2016 -2.0516 -0.0716 5 Li :dyz -0.1033 0.6557 -0.0067 6 Li :fxxy 0.4278 0.4411 -0.1917 7 Li :fyyy 0.4278 0.4411 -0.1917 8 Li :fyzz 0.5053 0.0739 -0.2933 9 H :py 0.0025 0.0150 -0.7541 10 H :py 0.0147 3.8270 0.1841 11 H :dyz -0.0273 -0.2193 0.9905 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2398 -1.2979 0.6760 -0.4422 2 Li :dxy 1.1611 0.8380 -0.3761 0.2194 3 Li :fxyz -0.0544 0.4626 0.8897 -0.1786 4 H :dxy 0.0148 0.0012 -0.0266 1.0710 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 17:22:00 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.3344341176791996 Iter. 1: Coupled cluster CC2 energy : -7.3344282863171282 Iter. 2: Coupled cluster CC2 energy : -7.3346413005814348 Iter. 3: Coupled cluster CC2 energy : -7.3346492975152726 Iter. 4: Coupled cluster CC2 energy : -7.3346400999175438 Iter. 5: Coupled cluster CC2 energy : -7.3346446660310392 Iter. 6: Coupled cluster CC2 energy : -7.3346453332378996 Iter. 7: Coupled cluster CC2 energy : -7.3346449441036761 Iter. 8: Coupled cluster CC2 energy : -7.3346449506303379 CC2 energy converged to within 0.10D-07 is -7.334644950630 Final 2-norm of the CC vector function: 3.16413070D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2808829878 Total MP2 energy: -7.3344341177 Total CC2 energy: -7.3346449506 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0698590647 1.9009618501 2 0.2041669044 5.5556640791 3 0.2112099201 5.7473142838 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.264785885931516 @@ 1 2 -7.130478046210274 @@ 1 3 -7.123435030565542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2299 % Double Excitation Contribution : 2.7701 % ||T1||/||T2|| : 5.9245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.861666 | | 1 1 | 2 2 | 24 | | -0.250810 | | 1 1 | 3 2 | 25 | | -0.366069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.077459 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.075763 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.057784 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.037389 | | 1 1 1 1 | 7 1 2 2 | 29 23 | 429 | 0.035818 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.035617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1394 % Double Excitation Contribution : 3.8606 % ||T1||/||T2|| : 4.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.424938 | | 1 1 | 2 2 | 24 | | 0.744698 | | 1 1 | 3 2 | 25 | | 0.405777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.073126 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.067516 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.041856 | | 1 1 1 1 | 7 1 2 2 | 29 23 | 429 | 0.041388 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.073679 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.056028 | | 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.067568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 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 : 5.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7884 % Double Excitation Contribution : 5.2116 % ||T1||/||T2|| : 4.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | -0.536777 | | 1 1 | 3 2 | 25 | | 0.779117 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.077830 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.089396 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.059044 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101690 | | 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | 0.055356 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.054676 | | 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.067192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194719 Printed all double excitations greater than 0.045658 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0418295299 1.1382394086 2 0.1816647102 4.9433482261 3 0.2070890799 5.6351805184 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.292815420759536 @@ 1 2 -7.152980240450101 @@ 1 3 -7.127555870745324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6463 % Double Excitation Contribution (+/-): 0.0118 % / 0.3420 % ||T1||/||T2|| : 16.7838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.826573 | | 1 1 | 2 2 | 24 | | -0.366828 | | 1 1 | 3 2 | 25 | | -0.286260 | | 1 1 | 5 2 | 27 | | 0.200097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.016968 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.015111 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024724 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.017912 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.016835 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.021069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1558 % Double Excitation Contribution (+/-): 0.0057 % / 0.8385 % ||T1||/||T2|| : 10.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.311081 | | 1 1 | 2 2 | 24 | | 0.753190 | | 1 1 | 3 2 | 25 | | -0.396758 | | 1 1 | 5 2 | 27 | | -0.340255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056246 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.023659 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.021449 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.021534 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.021772 | | 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.024344 | | 1 1 1 1 | 7 2 2 2 | 29 24 | (-) 430 | 0.020547 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.019290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9416 % Double Excitation Contribution (+/-): 0.0083 % / 1.0501 % ||T1||/||T2|| : 9.6688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.440992 | | 1 1 | 2 2 | 24 | | 0.225408 | | 1 1 | 3 2 | 25 | | 0.833676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044855 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.031921 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024795 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.027790 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.041104 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032001 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.029531 | | 1 1 1 1 | 7 3 2 2 | 29 25 | (-) 431 | 0.023253 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.021220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020575 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1298257457 3.5327382460 2 0.2197429848 5.9795107871 3 0.3072001086 8.3593401848 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.204819204951384 @@ 2 2 -7.114901965821966 @@ 2 3 -7.027444842018500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4658 % Double Excitation Contribution : 4.5342 % ||T1||/||T2|| : 4.5885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.772582 | | 2 1 | 2 2 | 13 | | 0.572614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093531 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075950 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.070362 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.054487 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.044455 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.060989 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1514 % Double Excitation Contribution : 4.8486 % ||T1||/||T2|| : 4.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.587534 | | 2 1 | 2 2 | 13 | | 0.738434 | | 2 1 | 4 2 | 15 | | -0.240673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.083010 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080292 | | 2 1 1 1 | 3 2 1 2 | 3 24 | 509 | 0.050298 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.049906 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.063299 | | 2 1 1 1 | 7 2 1 2 | 7 24 | 513 | -0.046913 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.073335 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.061867 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.058408 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.049439 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.044337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.195091 Printed all double excitations greater than 0.044039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6451 % Double Excitation Contribution : 4.3549 % ||T1||/||T2|| : 4.6864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.971063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.080751 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083226 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065489 | | 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.086431 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.057649 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.051386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041737 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0900737360 2.4510310366 2 0.2108104147 5.7364431899 3 0.2885649232 7.8522509941 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.244571214662628 @@ 2 2 -7.123834535928601 @@ 2 3 -7.046080027453549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6143 % Double Excitation Contribution (+/-): 0.0080 % / 0.3777 % ||T1||/||T2|| : 16.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.650997 | | 2 1 | 2 2 | 13 | | 0.663058 | | 2 1 | 3 2 | 14 | | -0.241641 | | 2 1 | 4 2 | 15 | | -0.251718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021407 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.021180 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.017273 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.018783 | | 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014640 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.013540 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.012968 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.013146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199614 Printed all double excitations greater than 0.012420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8012 % Double Excitation Contribution (+/-): 0.0069 % / 1.1919 % ||T1||/||T2|| : 9.0784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.745041 | | 2 1 | 2 2 | 13 | | -0.584520 | | 2 1 | 4 2 | 15 | | 0.250078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.047626 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044133 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034152 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.038245 | | 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.025643 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.023111 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028511 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.025911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1855 % Double Excitation Contribution (+/-): 0.0072 % / 0.8073 % ||T1||/||T2|| : 11.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.303776 | | 2 1 | 3 2 | 14 | | 0.937028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.043242 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035623 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030315 | | 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.027127 | | 2 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.021702 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.021768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018050 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1298257457 3.5327382460 2 0.2197429848 5.9795107871 3 0.3072001086 8.3593401848 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.204819204951384 @@ 3 2 -7.114901965821953 @@ 3 3 -7.027444842018500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4658 % Double Excitation Contribution : 4.5342 % ||T1||/||T2|| : 4.5885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.772582 | | 3 1 | 2 2 | 13 | | 0.572614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093531 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075950 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.070362 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.054487 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.044455 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.060989 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1514 % Double Excitation Contribution : 4.8486 % ||T1||/||T2|| : 4.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.587534 | | 3 1 | 2 2 | 13 | | 0.738434 | | 3 1 | 4 2 | 15 | | -0.240673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.083010 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080292 | | 3 1 1 1 | 3 2 1 2 | 3 24 | 509 | 0.050298 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.049906 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.063299 | | 3 1 1 1 | 7 2 1 2 | 7 24 | 513 | -0.046913 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.073335 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.061867 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.058408 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.049439 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.044337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.195091 Printed all double excitations greater than 0.044039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6451 % Double Excitation Contribution : 4.3549 % ||T1||/||T2|| : 4.6864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.971063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.080751 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083226 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065489 | | 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.086431 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.057649 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.051386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041737 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0900737360 2.4510310366 2 0.2108104147 5.7364431899 3 0.2885649232 7.8522509941 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.244571214662623 @@ 3 2 -7.123834535928594 @@ 3 3 -7.046080027453545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6143 % Double Excitation Contribution (+/-): 0.0080 % / 0.3777 % ||T1||/||T2|| : 16.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.650997 | | 3 1 | 2 2 | 13 | | 0.663058 | | 3 1 | 3 2 | 14 | | -0.241641 | | 3 1 | 4 2 | 15 | | -0.251718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021407 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.021180 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.017273 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.018783 | | 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014640 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.013540 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.012968 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.013146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199614 Printed all double excitations greater than 0.012420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8012 % Double Excitation Contribution (+/-): 0.0069 % / 1.1919 % ||T1||/||T2|| : 9.0784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.745041 | | 3 1 | 2 2 | 13 | | -0.584520 | | 3 1 | 4 2 | 15 | | 0.250078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.047626 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044133 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034152 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.038245 | | 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.025643 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.023111 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028511 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.025911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1855 % Double Excitation Contribution (+/-): 0.0072 % / 0.8073 % ||T1||/||T2|| : 11.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.303776 | | 3 1 | 3 2 | 14 | | 0.937028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.043242 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035623 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030315 | | 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.027127 | | 3 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.021702 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.021768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018050 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.263 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2979808625 8.1084717380 2 0.6149068535 16.7324666438 3 0.6882829868 18.7291327980 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.036664088082519 @@ 4 2 -6.719738097136832 @@ 4 3 -6.646361963865512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6275 % Double Excitation Contribution : 5.3725 % ||T1||/||T2|| : 4.1968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.969046 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.050645 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103978 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.089297 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.087561 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.068866 | | 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.056715 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.052717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.194553 Printed all double excitations greater than 0.046357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1926 % Double Excitation Contribution : 99.8074 % ||T1||/||T2|| : 0.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.042612 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.998749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.008777 Printed all double excitations greater than 0.199807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0048 % Double Excitation Contribution : 72.9952 % ||T1||/||T2|| : 0.6082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.453166 | | 4 1 | 3 2 | 7 | | -0.237056 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.587934 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.587932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.103932 Printed all double excitations greater than 0.170874 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2980802349 8.1111757978 2 0.6143215091 16.7165386124 3 0.6934744679 18.8704001861 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.036564715711511 @@ 4 2 -6.720323441536904 @@ 4 3 -6.641170482721505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2057 % Double Excitation Contribution (+/-): 0.0069 % / 0.7873 % ||T1||/||T2|| : 11.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.990616 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.042504 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.039013 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033260 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.033690 | | 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.023153 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.025726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4195 % Double Excitation Contribution (+/-): 0.0016 % / 78.5789 % ||T1||/||T2|| : 0.5221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.403470 | | 4 1 | 3 2 | 7 | | -0.224839 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.626154 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.626150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.092562 Printed all double excitations greater than 0.177291 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.3346449506303379 Iter. 1: Coupled cluster CCSD energy : -7.3437351354006708 Iter. 2: Coupled cluster CCSD energy : -7.3486259615677287 Iter. 3: Coupled cluster CCSD energy : -7.3486626807723123 Iter. 4: Coupled cluster CCSD energy : -7.3487705876745295 Iter. 5: Coupled cluster CCSD energy : -7.3488580011198614 Iter. 6: Coupled cluster CCSD energy : -7.3488667674692696 Iter. 7: Coupled cluster CCSD energy : -7.3488752572087135 Iter. 8: Coupled cluster CCSD energy : -7.3488786792201521 Iter. 9: Coupled cluster CCSD energy : -7.3488785903061142 Iter. 10: Coupled cluster CCSD energy : -7.3488782900167244 Iter. 11: Coupled cluster CCSD energy : -7.3488781353008124 Iter. 12: Coupled cluster CCSD energy : -7.3488781958307321 Iter. 13: Coupled cluster CCSD energy : -7.3488782600728495 Iter. 14: Coupled cluster CCSD energy : -7.3488782952482135 Iter. 15: Coupled cluster CCSD energy : -7.3488782884612176 CCSD energy converged to within 0.10D-07 is -7.348878288461 Final 2-norm of the CC vector function: 3.91629368D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2808829878 Total RSTAR energy: -7.3346449506 Total CCSD energy: -7.3488782885 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0645548984 1.7566281423 2 0.1994258756 5.4266541220 3 0.2029945279 5.5237620903 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.284323390087623 @@ 1 2 -7.149452412873132 @@ 1 3 -7.145883760593926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9009 % Double Excitation Contribution : 10.0991 % ||T1||/||T2|| : 2.9836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.831575 | | 1 1 | 2 2 | 24 | | -0.243672 | | 1 1 | 3 2 | 25 | | -0.344702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.146109 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.154520 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.123325 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.097810 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.086074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.189632 Printed all double excitations greater than 0.063558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4214 % Double Excitation Contribution : 10.5786 % ||T1||/||T2|| : 2.9074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.315142 | | 1 1 | 2 2 | 24 | | 0.861706 | | 1 1 | 5 2 | 27 | | -0.189904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.078428 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.103615 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.141554 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.118590 | | 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.159907 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.094496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.189126 Printed all double excitations greater than 0.065049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7172 % Double Excitation Contribution : 13.2828 % ||T1||/||T2|| : 2.5551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.295475 | | 1 1 | 3 2 | 25 | | 0.844313 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.082357 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.122034 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.154607 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.078480 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.126052 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.111429 | | 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.119191 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.094247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.186244 Printed all double excitations greater than 0.072891 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0452366728 1.2309524831 2 0.1777503551 4.8368332053 3 0.2017161177 5.4889747802 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.303641615691057 @@ 1 2 -7.171127933391449 @@ 1 3 -7.147162170755361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1114 % Double Excitation Contribution (+/-): 0.0137 % / 0.8749 % ||T1||/||T2|| : 10.5608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.832864 | | 1 1 | 2 2 | 24 | | -0.352379 | | 1 1 | 3 2 | 25 | | -0.294687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.028793 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.020233 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038336 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.034350 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024883 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.035793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0453 % Double Excitation Contribution (+/-): 0.0045 % / 2.9502 % ||T1||/||T2|| : 5.7310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.265415 | | 1 1 | 2 2 | 24 | | 0.768017 | | 1 1 | 3 2 | 25 | | -0.381577 | | 1 1 | 5 2 | 27 | | -0.341160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.102526 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040022 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.055363 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.039180 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.041768 | | 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.036874 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.040154 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.036357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7336 % Double Excitation Contribution (+/-): 0.0073 % / 3.2591 % ||T1||/||T2|| : 5.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.435647 | | 1 1 | 2 2 | 24 | | 0.220748 | | 1 1 | 3 2 | 25 | | 0.824949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.063377 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.082260 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040442 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.051738 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.063841 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.055771 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.057501 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.044962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196707 Printed all double excitations greater than 0.036146 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1208674672 3.2889710876 2 0.2143821431 5.8336348637 3 0.2971942181 8.0870660526 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.228010821292331 @@ 2 2 -7.134496145357953 @@ 2 3 -7.051684070399923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0491 % Double Excitation Contribution : 13.9509 % ||T1||/||T2|| : 2.4835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.729380 | | 2 1 | 2 2 | 13 | | 0.548617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.163940 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.127215 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111418 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.110256 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.089526 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.130397 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093210 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.185525 Printed all double excitations greater than 0.074702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3400 % Double Excitation Contribution : 12.6600 % ||T1||/||T2|| : 2.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.569620 | | 2 1 | 2 2 | 13 | | 0.703754 | | 2 1 | 4 2 | 15 | | -0.225763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.118267 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.107551 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.080213 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109083 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.146701 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.106934 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.101171 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.092030 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.082903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.186912 Printed all double excitations greater than 0.071162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8038 % Double Excitation Contribution : 14.1962 % ||T1||/||T2|| : 2.4585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.913333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.190641 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.166075 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.129340 | | 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.168917 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.112682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.185261 Printed all double excitations greater than 0.075356 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0907571172 2.4696267858 2 0.2056034488 5.5947544403 3 0.2815728933 7.6619881832 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.258121171266314 @@ 2 2 -7.143274839657997 @@ 2 3 -7.067305395141216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2776 % Double Excitation Contribution (+/-): 0.0087 % / 1.7137 % ||T1||/||T2|| : 7.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.661999 | | 2 1 | 2 2 | 13 | | 0.651495 | | 2 1 | 3 2 | 14 | | -0.232443 | | 2 1 | 4 2 | 15 | | -0.237500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.053831 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044701 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036695 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.040779 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.030840 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.043797 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035615 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029212 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.029587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6275 % Double Excitation Contribution (+/-): 0.0058 % / 3.3667 % ||T1||/||T2|| : 5.3527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.709212 | | 2 1 | 2 2 | 13 | | -0.607121 | | 2 1 | 4 2 | 15 | | 0.257886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.084919 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.069404 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.057881 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068958 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050681 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047564 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196599 Printed all double excitations greater than 0.036729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6187 % Double Excitation Contribution (+/-): 0.0060 % / 3.3753 % ||T1||/||T2|| : 5.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.279674 | | 2 1 | 3 2 | 14 | | 0.930684 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.105705 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.075893 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.060889 | | 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.064253 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.050167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196590 Printed all double excitations greater than 0.036776 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1208674672 3.2889710876 2 0.2143821431 5.8336348637 3 0.2971942181 8.0870660526 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.228010821292333 @@ 3 2 -7.134496145357948 @@ 3 3 -7.051684070399926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0491 % Double Excitation Contribution : 13.9509 % ||T1||/||T2|| : 2.4835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.729380 | | 3 1 | 2 2 | 13 | | 0.548617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.163940 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.127215 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111418 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.110256 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.089526 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.130397 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093210 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.185525 Printed all double excitations greater than 0.074702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3400 % Double Excitation Contribution : 12.6600 % ||T1||/||T2|| : 2.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.569620 | | 3 1 | 2 2 | 13 | | 0.703754 | | 3 1 | 4 2 | 15 | | -0.225763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.118267 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.107551 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.080213 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109083 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.146701 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.106934 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.101171 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.092030 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.082903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.186912 Printed all double excitations greater than 0.071162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8038 % Double Excitation Contribution : 14.1962 % ||T1||/||T2|| : 2.4585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.913333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.190641 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.166075 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.129340 | | 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.168917 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.112682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.185261 Printed all double excitations greater than 0.075356 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0907571172 2.4696267858 2 0.2056034488 5.5947544403 3 0.2815728933 7.6619881832 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.258121171266315 @@ 3 2 -7.143274839657993 @@ 3 3 -7.067305395141219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2776 % Double Excitation Contribution (+/-): 0.0087 % / 1.7137 % ||T1||/||T2|| : 7.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.661999 | | 3 1 | 2 2 | 13 | | 0.651495 | | 3 1 | 3 2 | 14 | | -0.232443 | | 3 1 | 4 2 | 15 | | -0.237500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.053831 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044701 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036695 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.040779 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.030840 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.043797 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035615 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029212 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.029587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6275 % Double Excitation Contribution (+/-): 0.0058 % / 3.3667 % ||T1||/||T2|| : 5.3527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.709212 | | 3 1 | 2 2 | 13 | | -0.607121 | | 3 1 | 4 2 | 15 | | 0.257886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.084919 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.069404 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.057881 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068958 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050681 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047564 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196599 Printed all double excitations greater than 0.036729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6187 % Double Excitation Contribution (+/-): 0.0060 % / 3.3753 % ||T1||/||T2|| : 5.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.279674 | | 3 1 | 3 2 | 14 | | 0.930684 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.105705 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.075893 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.060889 | | 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.064253 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.050167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196590 Printed all double excitations greater than 0.036776 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2853770754 7.7655052426 2 0.3727453543 10.1429170484 3 0.5085576488 13.8385575731 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.063501213092612 @@ 4 2 -6.976132934157993 @@ 4 3 -6.840320639708994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8566 % Double Excitation Contribution : 18.1434 % ||T1||/||T2|| : 2.1241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.898960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.102834 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.102834 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.126074 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.169030 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.140737 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117177 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.131373 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.098072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.180949 Printed all double excitations greater than 0.085190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6701 % Double Excitation Contribution : 94.3299 % ||T1||/||T2|| : 0.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.218063 | | 4 1 | 2 2 | 6 | | 0.057580 | | 4 1 | 3 2 | 7 | | -0.075796 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.306153 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.371606 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.371606 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.406767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7694 Printed all single excitations greater than 0.047624 Printed all double excitations greater than 0.194247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1279 % Double Excitation Contribution : 98.8721 % ||T1||/||T2|| : 0.1068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.028474 | | 4 1 | 2 2 | 6 | | 0.071951 | | 4 1 | 3 2 | 7 | | -0.072462 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.485690 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.204291 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.204295 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.520738 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.267140 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.267140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8628 Printed all single excitations greater than 0.021240 Printed all double excitations greater than 0.198869 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2895205493 7.8782549050 2 0.3562145454 9.6930908550 3 0.4899722911 13.3328242641 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.059357739112518 @@ 4 2 -6.992663743101343 @@ 4 3 -6.858905997408812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6671 % Double Excitation Contribution (+/-): 0.0056 % / 3.3273 % ||T1||/||T2|| : 5.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.978272 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.098336 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.080114 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.066871 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.074034 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.057043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196639 Printed all double excitations greater than 0.036512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0208 % / 99.9792 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.311531 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.387078 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.202356 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.387078 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.444129 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.212153 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.212153 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.202356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8751 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 : 13.3328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3955 % Double Excitation Contribution (+/-): 0.0102 % / 99.5943 % ||T1||/||T2|| : 0.0630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.026141 | | 4 1 | 2 2 | 6 | | 0.050401 | | 4 1 | 3 2 | 7 | | -0.026879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520105 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.209818 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.371057 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520105 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.209818 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.371057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.012578 Printed all double excitations greater than 0.199604 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.3488782884612176 Iter. 1: Coupled cluster CC3 energy : -7.3492422941523774 Iter. 2: Coupled cluster CC3 energy : -7.3493464215896047 Iter. 3: Coupled cluster CC3 energy : -7.3493975218516701 Iter. 4: Coupled cluster CC3 energy : -7.3494060618503578 Iter. 5: Coupled cluster CC3 energy : -7.3494039758858030 Iter. 6: Coupled cluster CC3 energy : -7.3494036026155403 Iter. 7: Coupled cluster CC3 energy : -7.3494044543688677 Iter. 8: Coupled cluster CC3 energy : -7.3494046548520950 Iter. 9: Coupled cluster CC3 energy : -7.3494046912029454 Iter. 10: Coupled cluster CC3 energy : -7.3494047233391173 Iter. 11: Coupled cluster CC3 energy : -7.3494047497623107 Iter. 12: Coupled cluster CC3 energy : -7.3494047620420071 Iter. 13: Coupled cluster CC3 energy : -7.3494047628094572 CC3 energy converged to within 0.10D-07 is -7.349404762809 Final 2-norm of the CC vector function: 1.20010431D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2808829878 Total RSTAR energy: -7.3488782885 Total CC3 energy: -7.3494047628 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.202995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0633463372 1.7237415204 2 0.1982600668 5.3949308506 3 0.2018322765 5.4921356207 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.286058425588426 @@ 1 2 -7.151144696032433 @@ 1 3 -7.147572486349913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1307 % Double Excitation Contribution : 10.8693 % ||T1||/||T2|| : 2.8636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.828399 | | 1 1 | 2 2 | 24 | | -0.243417 | | 1 1 | 3 2 | 25 | | -0.341822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.153227 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.161325 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.127750 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.101411 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.088272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.188818 Printed all double excitations greater than 0.065937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5955 % Double Excitation Contribution : 11.4045 % ||T1||/||T2|| : 2.7872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.297370 | | 1 1 | 2 2 | 24 | | 0.868141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.076605 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.116723 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.148815 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.122973 | | 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.167681 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.097627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188250 Printed all double excitations greater than 0.067541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1584 % Double Excitation Contribution : 13.8416 % ||T1||/||T2|| : 2.4949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.304592 | | 1 1 | 3 2 | 25 | | 0.844220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089472 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.121895 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.159607 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.082954 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.129196 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.114237 | | 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.121089 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.095675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.185643 Printed all double excitations greater than 0.074409 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= 0.201832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063347 1.723748 2 0.198260 5.394937 3 0.201833 5.492142 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 -7.147572242818423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1307 % Double Excitation Contribution : 10.8693 % ||T1||/||T2|| : 2.8636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.828399 | | 1 1 | 2 2 | 24 | | -0.243416 | | 1 1 | 3 2 | 25 | | -0.341822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.153227 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.161325 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.127750 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.101411 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.088272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.188818 Printed all double excitations greater than 0.065937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5955 % Double Excitation Contribution : 11.4045 % ||T1||/||T2|| : 2.7872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.297374 | | 1 1 | 2 2 | 24 | | 0.868139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.076606 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.116722 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.148814 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.122972 | | 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.167680 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.097627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188250 Printed all double excitations greater than 0.067541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1583 % Double Excitation Contribution : 13.8417 % ||T1||/||T2|| : 2.4949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.304590 | | 1 1 | 3 2 | 25 | | 0.844219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089472 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.121896 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.159607 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.082954 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.129195 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.114237 | | 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.121089 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.095675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.185643 Printed all double excitations greater than 0.074409 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= 0.198260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063347 1.723769 2 0.198261 5.394955 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.151143804450361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1307 % Double Excitation Contribution : 10.8693 % ||T1||/||T2|| : 2.8636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.828399 | | 1 1 | 2 2 | 24 | | -0.243416 | | 1 1 | 3 2 | 25 | | -0.341822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.153227 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.161324 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.127750 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.101411 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.088272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.188818 Printed all double excitations greater than 0.065937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5955 % Double Excitation Contribution : 11.4045 % ||T1||/||T2|| : 2.7872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.297373 | | 1 1 | 2 2 | 24 | | 0.868139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.076606 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.116722 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.148814 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.122972 | | 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.167680 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.097627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188250 Printed all double excitations greater than 0.067541 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.063347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063382 1.724710 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.286022827947748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1423 % Double Excitation Contribution : 10.8577 % ||T1||/||T2|| : 2.8653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.828457 | | 1 1 | 2 2 | 24 | | -0.243420 | | 1 1 | 3 2 | 25 | | -0.341851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.153099 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.161221 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.127704 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.101371 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.088258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.188830 Printed all double excitations greater than 0.065902 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.201716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0451849833 1.2295459405 2 0.1768499295 4.8123313778 3 0.2006668591 5.4604230002 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.304219779531923 @@ 1 2 -7.172554833357801 @@ 1 3 -7.148737903746645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0728 % Double Excitation Contribution (+/-): 0.0142 % / 0.9130 % ||T1||/||T2|| : 10.3368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.833253 | | 1 1 | 2 2 | 24 | | -0.351205 | | 1 1 | 3 2 | 25 | | -0.295360 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029737 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.021027 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039238 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.035070 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025536 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8298 % Double Excitation Contribution (+/-): 0.0046 % / 3.1656 % ||T1||/||T2|| : 5.5267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.262054 | | 1 1 | 2 2 | 24 | | 0.769624 | | 1 1 | 3 2 | 25 | | -0.378736 | | 1 1 | 5 2 | 27 | | -0.340890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.107231 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041543 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.057629 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.041692 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.043076 | | 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.037748 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.040944 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.037847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5016 % Double Excitation Contribution (+/-): 0.0076 % / 3.4908 % ||T1||/||T2|| : 5.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.434435 | | 1 1 | 2 2 | 24 | | 0.220091 | | 1 1 | 3 2 | 25 | | 0.824521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.065562 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.087204 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.041517 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.053386 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.066189 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.057429 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.059206 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.045826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037408 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= 0.200667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045185 1.229546 2 0.176850 4.812334 3 0.200667 5.460425 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 -7.148737818976868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0728 % Double Excitation Contribution (+/-): 0.0142 % / 0.9130 % ||T1||/||T2|| : 10.3368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.833253 | | 1 1 | 2 2 | 24 | | -0.351205 | | 1 1 | 3 2 | 25 | | -0.295360 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029737 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.021027 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039238 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.035070 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025536 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8298 % Double Excitation Contribution (+/-): 0.0046 % / 3.1656 % ||T1||/||T2|| : 5.5267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.262054 | | 1 1 | 2 2 | 24 | | 0.769624 | | 1 1 | 3 2 | 25 | | -0.378736 | | 1 1 | 5 2 | 27 | | -0.340890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.107231 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041543 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.057629 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.041692 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.043076 | | 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.037748 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.040944 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.037847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5016 % Double Excitation Contribution (+/-): 0.0076 % / 3.4908 % ||T1||/||T2|| : 5.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.434435 | | 1 1 | 2 2 | 24 | | 0.220091 | | 1 1 | 3 2 | 25 | | 0.824521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.065562 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.087204 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.041517 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.053386 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.066189 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.057429 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.059206 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.045826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037408 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= 0.176850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045185 1.229550 2 0.176852 4.812386 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.172552820755779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0728 % Double Excitation Contribution (+/-): 0.0142 % / 0.9130 % ||T1||/||T2|| : 10.3368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.833252 | | 1 1 | 2 2 | 24 | | -0.351207 | | 1 1 | 3 2 | 25 | | -0.295359 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029737 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.021027 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039238 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.035070 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025536 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8298 % Double Excitation Contribution (+/-): 0.0046 % / 3.1656 % ||T1||/||T2|| : 5.5266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.262055 | | 1 1 | 2 2 | 24 | | 0.769623 | | 1 1 | 3 2 | 25 | | -0.378736 | | 1 1 | 5 2 | 27 | | -0.340890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.107231 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041543 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.057629 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.041692 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.043076 | | 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.037748 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.040944 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.037847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035610 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.045185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045186 1.229570 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.304218905392652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0728 % Double Excitation Contribution (+/-): 0.0142 % / 0.9130 % ||T1||/||T2|| : 10.3368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.833252 | | 1 1 | 2 2 | 24 | | -0.351207 | | 1 1 | 3 2 | 25 | | -0.295359 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029737 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.021027 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039238 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.035070 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025536 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019258 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.297194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1195022573 3.2518218384 2 0.2132338680 5.8023887094 3 0.2959182165 8.0523442840 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.229902505470443 @@ 2 2 -7.136170894784881 @@ 2 3 -7.053486546304303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1325 % Double Excitation Contribution : 14.8675 % ||T1||/||T2|| : 2.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.725264 | | 2 1 | 2 2 | 13 | | 0.545900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171316 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131400 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113810 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113084 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090760 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136920 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096829 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.184535 Printed all double excitations greater than 0.077117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5347 % Double Excitation Contribution : 13.4653 % ||T1||/||T2|| : 2.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.567830 | | 2 1 | 2 2 | 13 | | 0.699943 | | 2 1 | 4 2 | 15 | | -0.224289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122532 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110533 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082060 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111616 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154634 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111028 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103722 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186048 Printed all double excitations greater than 0.073390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7484 % Double Excitation Contribution : 15.2516 % ||T1||/||T2|| : 2.3573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.906724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.202965 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.172918 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.132890 | | 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.173599 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.114601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.184118 Printed all double excitations greater than 0.078107 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= 0.295918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119503 3.251831 2 0.213234 5.802397 3 0.295919 8.052353 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 -7.053486233665377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1325 % Double Excitation Contribution : 14.8675 % ||T1||/||T2|| : 2.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.725264 | | 2 1 | 2 2 | 13 | | 0.545900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171316 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131400 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113810 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113084 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090760 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136920 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096829 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.184535 Printed all double excitations greater than 0.077117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5347 % Double Excitation Contribution : 13.4653 % ||T1||/||T2|| : 2.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.567830 | | 2 1 | 2 2 | 13 | | 0.699943 | | 2 1 | 4 2 | 15 | | -0.224289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122532 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110533 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082060 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111616 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154634 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111028 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103722 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186048 Printed all double excitations greater than 0.073390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7483 % Double Excitation Contribution : 15.2517 % ||T1||/||T2|| : 2.3573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.906724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.202965 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.172918 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.132890 | | 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.173599 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.114601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.184118 Printed all double excitations greater than 0.078107 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= 0.213234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119524 3.252427 2 0.213253 5.802914 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.136151577611087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1406 % Double Excitation Contribution : 14.8594 % ||T1||/||T2|| : 2.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.725306 | | 2 1 | 2 2 | 13 | | 0.545918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171247 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131359 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113783 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113069 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090753 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136859 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096801 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.184543 Printed all double excitations greater than 0.077096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5347 % Double Excitation Contribution : 13.4653 % ||T1||/||T2|| : 2.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.567822 | | 2 1 | 2 2 | 13 | | 0.699948 | | 2 1 | 4 2 | 15 | | -0.224290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122530 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110532 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082059 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111615 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154636 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111029 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103723 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186048 Printed all double excitations greater than 0.073390 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119549 3.253097 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.229855631494670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1406 % Double Excitation Contribution : 14.8594 % ||T1||/||T2|| : 2.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.725306 | | 2 1 | 2 2 | 13 | | 0.545918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171247 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131359 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113783 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113069 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090753 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136859 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096801 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.184543 Printed all double excitations greater than 0.077096 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.281573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0902812175 2.4566768968 2 0.2045472744 5.5660144720 3 0.2805073667 7.6329937287 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.259123545291534 @@ 2 2 -7.144857488439677 @@ 2 3 -7.068897396121116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.0090 % / 1.8565 % ||T1||/||T2|| : 7.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.662708 | | 2 1 | 2 2 | 13 | | 0.650304 | | 2 1 | 3 2 | 14 | | -0.231869 | | 2 1 | 4 2 | 15 | | -0.236473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057024 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046676 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042151 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4042 % Double Excitation Contribution (+/-): 0.0060 % / 3.5898 % ||T1||/||T2|| : 5.1779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.705417 | | 2 1 | 2 2 | 13 | | -0.609487 | | 2 1 | 4 2 | 15 | | 0.258450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089207 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071931 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059475 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070911 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051651 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049500 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1922 % Double Excitation Contribution (+/-): 0.0063 % / 3.8015 % ||T1||/||T2|| : 5.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.279547 | | 2 1 | 3 2 | 14 | | 0.928038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.115151 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.080627 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.063570 | | 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.067333 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196155 Printed all double excitations greater than 0.039027 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= 0.280507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090281 2.456679 2 0.204547 5.566017 3 0.280507 7.632996 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 -7.068897304636851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.0090 % / 1.8565 % ||T1||/||T2|| : 7.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.662708 | | 2 1 | 2 2 | 13 | | 0.650304 | | 2 1 | 3 2 | 14 | | -0.231869 | | 2 1 | 4 2 | 15 | | -0.236473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057024 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046676 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042151 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4042 % Double Excitation Contribution (+/-): 0.0060 % / 3.5898 % ||T1||/||T2|| : 5.1779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.705417 | | 2 1 | 2 2 | 13 | | -0.609487 | | 2 1 | 4 2 | 15 | | 0.258450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089207 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071931 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059475 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070911 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051651 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049500 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1922 % Double Excitation Contribution (+/-): 0.0063 % / 3.8015 % ||T1||/||T2|| : 5.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.279547 | | 2 1 | 3 2 | 14 | | 0.928038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.115151 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.080627 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.063570 | | 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.067333 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196155 Printed all double excitations greater than 0.039027 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= 0.204547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090286 2.456800 2 0.204554 5.566199 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.144850690769307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.0090 % / 1.8565 % ||T1||/||T2|| : 7.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.662702 | | 2 1 | 2 2 | 13 | | 0.650309 | | 2 1 | 3 2 | 14 | | -0.231870 | | 2 1 | 4 2 | 15 | | -0.236475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057023 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046675 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042150 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4042 % Double Excitation Contribution (+/-): 0.0060 % / 3.5898 % ||T1||/||T2|| : 5.1779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.705426 | | 2 1 | 2 2 | 13 | | -0.609478 | | 2 1 | 4 2 | 15 | | 0.258447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089208 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071932 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059476 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070912 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051652 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049499 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037925 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.090286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090292 2.456978 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.259112478624305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.0090 % / 1.8565 % ||T1||/||T2|| : 7.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.662702 | | 2 1 | 2 2 | 13 | | 0.650309 | | 2 1 | 3 2 | 14 | | -0.231870 | | 2 1 | 4 2 | 15 | | -0.236475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057023 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046675 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042150 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027317 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.297194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1195022573 3.2518218384 2 0.2132338680 5.8023887094 3 0.2959182165 8.0523442840 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.229902505470446 @@ 3 2 -7.136170894784882 @@ 3 3 -7.053486546304304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1325 % Double Excitation Contribution : 14.8675 % ||T1||/||T2|| : 2.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.725264 | | 3 1 | 2 2 | 13 | | 0.545900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171316 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131400 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113810 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113084 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090760 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136920 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096829 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.184535 Printed all double excitations greater than 0.077117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5347 % Double Excitation Contribution : 13.4653 % ||T1||/||T2|| : 2.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.567830 | | 3 1 | 2 2 | 13 | | 0.699943 | | 3 1 | 4 2 | 15 | | -0.224289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122532 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110533 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082060 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111616 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154634 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111028 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103722 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186048 Printed all double excitations greater than 0.073390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7484 % Double Excitation Contribution : 15.2516 % ||T1||/||T2|| : 2.3573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.906724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.202965 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.172918 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.132890 | | 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.173599 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.114601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.184118 Printed all double excitations greater than 0.078107 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= 0.295918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119503 3.251831 2 0.213234 5.802397 3 0.295919 8.052353 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 -7.053486233665377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1325 % Double Excitation Contribution : 14.8675 % ||T1||/||T2|| : 2.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.725264 | | 3 1 | 2 2 | 13 | | 0.545900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171316 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131400 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113810 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113084 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090760 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136920 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096829 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.184535 Printed all double excitations greater than 0.077117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5347 % Double Excitation Contribution : 13.4653 % ||T1||/||T2|| : 2.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.567830 | | 3 1 | 2 2 | 13 | | 0.699943 | | 3 1 | 4 2 | 15 | | -0.224289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122532 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110533 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082060 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111616 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154634 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111028 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103722 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186048 Printed all double excitations greater than 0.073390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7483 % Double Excitation Contribution : 15.2517 % ||T1||/||T2|| : 2.3573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.906724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.202965 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.172918 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.132890 | | 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.173599 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.114601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.184118 Printed all double excitations greater than 0.078107 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= 0.213234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119524 3.252427 2 0.213253 5.802914 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.136151577611087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1406 % Double Excitation Contribution : 14.8594 % ||T1||/||T2|| : 2.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.725306 | | 3 1 | 2 2 | 13 | | 0.545918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171247 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131359 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113783 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113069 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090753 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136859 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096801 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.184543 Printed all double excitations greater than 0.077096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5347 % Double Excitation Contribution : 13.4653 % ||T1||/||T2|| : 2.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.567822 | | 3 1 | 2 2 | 13 | | 0.699948 | | 3 1 | 4 2 | 15 | | -0.224290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122530 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110532 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082059 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111615 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154636 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111029 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103723 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186048 Printed all double excitations greater than 0.073390 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119549 3.253097 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.229855631494670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1406 % Double Excitation Contribution : 14.8594 % ||T1||/||T2|| : 2.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.725306 | | 3 1 | 2 2 | 13 | | 0.545918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171247 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131359 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113783 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113069 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090753 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136859 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096801 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.184543 Printed all double excitations greater than 0.077096 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.281573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0902812175 2.4566768968 2 0.2045472744 5.5660144720 3 0.2805073667 7.6329937287 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.259123545291534 @@ 3 2 -7.144857488439678 @@ 3 3 -7.068897396121116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.0090 % / 1.8565 % ||T1||/||T2|| : 7.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.662708 | | 3 1 | 2 2 | 13 | | 0.650304 | | 3 1 | 3 2 | 14 | | -0.231869 | | 3 1 | 4 2 | 15 | | -0.236473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057024 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046676 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042151 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4042 % Double Excitation Contribution (+/-): 0.0060 % / 3.5898 % ||T1||/||T2|| : 5.1779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.705417 | | 3 1 | 2 2 | 13 | | -0.609487 | | 3 1 | 4 2 | 15 | | 0.258450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089207 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071931 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059475 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070911 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051651 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049500 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1922 % Double Excitation Contribution (+/-): 0.0063 % / 3.8015 % ||T1||/||T2|| : 5.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.279547 | | 3 1 | 3 2 | 14 | | 0.928038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.115151 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.080627 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.063570 | | 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.067333 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196155 Printed all double excitations greater than 0.039027 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= 0.280507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090281 2.456679 2 0.204547 5.566017 3 0.280507 7.632996 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 -7.068897304636851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.0090 % / 1.8565 % ||T1||/||T2|| : 7.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.662708 | | 3 1 | 2 2 | 13 | | 0.650304 | | 3 1 | 3 2 | 14 | | -0.231869 | | 3 1 | 4 2 | 15 | | -0.236473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057024 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046676 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042151 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4042 % Double Excitation Contribution (+/-): 0.0060 % / 3.5898 % ||T1||/||T2|| : 5.1779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.705417 | | 3 1 | 2 2 | 13 | | -0.609487 | | 3 1 | 4 2 | 15 | | 0.258450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089207 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071931 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059475 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070911 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051651 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049500 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1922 % Double Excitation Contribution (+/-): 0.0063 % / 3.8015 % ||T1||/||T2|| : 5.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.279547 | | 3 1 | 3 2 | 14 | | 0.928038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.115151 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.080627 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.063570 | | 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.067333 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196155 Printed all double excitations greater than 0.039027 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= 0.204547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090286 2.456800 2 0.204554 5.566199 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.144850690769307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.0090 % / 1.8565 % ||T1||/||T2|| : 7.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.662702 | | 3 1 | 2 2 | 13 | | 0.650309 | | 3 1 | 3 2 | 14 | | -0.231870 | | 3 1 | 4 2 | 15 | | -0.236475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057023 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046675 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042150 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4042 % Double Excitation Contribution (+/-): 0.0060 % / 3.5898 % ||T1||/||T2|| : 5.1779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.705426 | | 3 1 | 2 2 | 13 | | -0.609478 | | 3 1 | 4 2 | 15 | | 0.258447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089208 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071932 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059476 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070912 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051652 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049499 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037925 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.090286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090292 2.456978 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.259112478624306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.0090 % / 1.8565 % ||T1||/||T2|| : 7.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.662702 | | 3 1 | 2 2 | 13 | | 0.650309 | | 3 1 | 3 2 | 14 | | -0.231870 | | 3 1 | 4 2 | 15 | | -0.236475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057023 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046675 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042150 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027317 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.508558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2836484834 7.7184678631 2 0.3620082046 9.8507443432 3 0.4976106835 13.5406754964 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.065756279382179 @@ 4 2 -6.987396558185333 @@ 4 3 -6.851794079284079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1306 % Double Excitation Contribution : 19.8694 % ||T1||/||T2|| : 2.0082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.889131 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.113228 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.113228 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.137908 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.172564 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142558 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.116961 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.132524 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.097533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.179031 Printed all double excitations greater than 0.089150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4129 % Double Excitation Contribution : 93.5871 % ||T1||/||T2|| : 0.2618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.237207 | | 4 1 | 2 2 | 6 | | 0.053437 | | 4 1 | 3 2 | 7 | | -0.070149 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.304603 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.369905 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.193600 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.369905 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.404856 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.193600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8181 Printed all single excitations greater than 0.050647 Printed all double excitations greater than 0.193481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0007 % Double Excitation Contribution : 98.9993 % ||T1||/||T2|| : 0.1005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.027371 | | 4 1 | 2 2 | 6 | | 0.067619 | | 4 1 | 3 2 | 7 | | -0.068167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.485596 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.204136 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.204142 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.523432 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.268710 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.268710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8646 Printed all single excitations greater than 0.020006 Printed all double excitations greater than 0.198997 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= 0.497611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283652 7.718576 2 0.362031 9.851372 3 0.497635 13.541326 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.851770186706466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1331 % Double Excitation Contribution : 19.8669 % ||T1||/||T2|| : 2.0084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.889147 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.113203 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.113203 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.137881 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.172576 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142566 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.116968 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.132530 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.097538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.179034 Printed all double excitations greater than 0.089145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4105 % Double Excitation Contribution : 93.5895 % ||T1||/||T2|| : 0.2617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.237155 | | 4 1 | 2 2 | 6 | | 0.053443 | | 4 1 | 3 2 | 7 | | -0.070154 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.304605 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.369911 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.193601 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.369910 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.404869 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.193601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8181 Printed all single excitations greater than 0.050638 Printed all double excitations greater than 0.193483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0009 % Double Excitation Contribution : 98.9991 % ||T1||/||T2|| : 0.1005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.027371 | | 4 1 | 2 2 | 6 | | 0.067631 | | 4 1 | 3 2 | 7 | | -0.068173 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.485594 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.204135 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.204141 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.523439 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.268705 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.268705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8646 Printed all single excitations greater than 0.020009 Printed all double excitations greater than 0.198997 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= 0.362031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283700 7.719862 2 0.362308 9.858899 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= 0.362308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283700 7.719860 2 0.362307 9.858884 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -6.987097422288944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1747 % Double Excitation Contribution : 19.8253 % ||T1||/||T2|| : 2.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.889387 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.112898 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.112898 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.137535 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.172595 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142581 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117018 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.132556 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.097591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.179081 Printed all double excitations greater than 0.089051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3861 % Double Excitation Contribution : 93.6139 % ||T1||/||T2|| : 0.2612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.236571 | | 4 1 | 2 2 | 6 | | 0.053559 | | 4 1 | 3 2 | 7 | | -0.070296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.304629 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.369951 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.193623 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.369951 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.404937 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.193623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8181 Printed all single excitations greater than 0.050542 Printed all double excitations greater than 0.193509 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283725 7.720559 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.065679449434269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1912 % Double Excitation Contribution : 19.8088 % ||T1||/||T2|| : 2.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.889478 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.112832 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.112832 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.137462 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.172490 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142517 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.116987 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.132509 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.097570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.179099 Printed all double excitations greater than 0.089014 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.489972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2884817177 7.8499868569 2 0.3448669166 9.3843061689 3 0.4788687707 13.0306821056 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.060923045146919 @@ 4 2 -7.004537846208747 @@ 4 3 -6.870535992112324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4324 % Double Excitation Contribution (+/-): 0.0058 % / 3.5617 % ||T1||/||T2|| : 5.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.977112 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.103349 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.083172 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.068799 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076225 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.058156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0202 % / 99.9798 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.311516 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.387785 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203678 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.387785 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445946 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.209622 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.201833 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.209622 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203678 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.201833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 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 : 13.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3486 % Double Excitation Contribution (+/-): 0.0101 % / 99.6413 % ||T1||/||T2|| : 0.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.023867 | | 4 1 | 2 2 | 6 | | 0.047708 | | 4 1 | 3 2 | 7 | | -0.025141 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520671 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.206566 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.372640 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520671 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.206566 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.372640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.011809 Printed all double excitations greater than 0.199651 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= 0.478869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288483 7.850013 2 0.344892 9.384979 3 0.478893 13.031349 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.870511475046085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4324 % Double Excitation Contribution (+/-): 0.0058 % / 3.5617 % ||T1||/||T2|| : 5.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.977112 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.103349 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.083172 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.068799 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076225 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.058156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0202 % / 99.9798 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.311516 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.387785 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203678 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.387785 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445946 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.209622 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.201833 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.209622 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203678 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.201833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 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 : 13.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3486 % Double Excitation Contribution (+/-): 0.0101 % / 99.6413 % ||T1||/||T2|| : 0.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.023866 | | 4 1 | 2 2 | 6 | | 0.047708 | | 4 1 | 3 2 | 7 | | -0.025141 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520671 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.206566 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.372640 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520671 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.206566 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.372640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.011809 Printed all double excitations greater than 0.199651 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= 0.344892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288494 7.850320 2 0.345180 9.392835 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= 0.345180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288494 7.850319 2 0.345180 9.392818 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.004225039159889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4324 % Double Excitation Contribution (+/-): 0.0058 % / 3.5617 % ||T1||/||T2|| : 5.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.977112 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.103349 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.083172 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.068799 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076225 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.058156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0202 % / 99.9798 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.311463 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.387738 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203640 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.387738 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445929 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.209695 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.201813 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.209695 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203640 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.201813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 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= 0.288494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288515 7.850881 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.060890170052204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4366 % Double Excitation Contribution (+/-): 0.0058 % / 3.5575 % ||T1||/||T2|| : 5.2023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.977132 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.103253 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.083114 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.068767 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076192 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.058148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037754 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.2808829878 Total MP2 energy: -7.3344341177 Total CC2 energy: -7.3346449506 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0698591 | 1.90096 | 15332.292 | 97.23 | | ^1A1 | 2 | 0.2041669 | 5.55566 | 44809.456 | 96.14 | | ^1A1 | 3 | 0.2112099 | 5.74731 | 46355.219 | 94.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0418295 | 1.13824 | 9180.521 | 99.65 | | ^3A1 | 2 | 0.1816647 | 4.94335 | 39870.795 | 99.16 | | ^3A1 | 3 | 0.2070891 | 5.63518 | 45450.799 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1298257 | 3.53274 | 28493.457 | 95.47 | | ^1B1 | 2 | 0.2197430 | 5.97951 | 48228.010 | 95.15 | | ^1B1 | 3 | 0.3072001 | 8.35934 | 67422.630 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0900737 | 2.45103 | 19768.900 | 99.61 | | ^3B1 | 2 | 0.2108104 | 5.73644 | 46267.538 | 98.80 | | ^3B1 | 3 | 0.2885649 | 7.85225 | 63332.680 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1298257 | 3.53274 | 28493.457 | 95.47 | | ^1B2 | 2 | 0.2197430 | 5.97951 | 48228.010 | 95.15 | | ^1B2 | 3 | 0.3072001 | 8.35934 | 67422.630 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0900737 | 2.45103 | 19768.900 | 99.61 | | ^3B2 | 2 | 0.2108104 | 5.73644 | 46267.538 | 98.80 | | ^3B2 | 3 | 0.2885649 | 7.85225 | 63332.680 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2979809 | 8.10847 | 65399.239 | 94.63 | | ^1A2 | 2 | 0.6149069 | 16.73247 | 134956.454 | 0.19 | | ^1A2 | 3 | 0.6882830 | 18.72913 | 151060.653 | 27.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2980802 | 8.11118 | 65421.049 | 99.21 | | ^3A2 | 2 | 0.6143215 | 16.71654 | 134827.986 | 0.00 | | ^3A2 | 3 | 0.6934745 | 18.87040 | 152200.052 | 21.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2647858859 2 ^1A1 -7.1304780462 3 ^1A1 -7.1234350306 1 ^3A1 -7.2928154208 2 ^3A1 -7.1529802405 3 ^3A1 -7.1275558707 1 ^1B1 -7.2048192050 2 ^1B1 -7.1149019658 3 ^1B1 -7.0274448420 1 ^3B1 -7.2445712147 2 ^3B1 -7.1238345359 3 ^3B1 -7.0460800275 1 ^1B2 -7.2048192050 2 ^1B2 -7.1149019658 3 ^1B2 -7.0274448420 1 ^3B2 -7.2445712147 2 ^3B2 -7.1238345359 3 ^3B2 -7.0460800275 1 ^1A2 -7.0366640881 2 ^1A2 -6.7197380971 3 ^1A2 -6.6463619639 1 ^3A2 -7.0365647157 2 ^3A2 -6.7203234415 3 ^3A2 -6.6411704827 Total SCF energy: -7.2808829878 Total RSTAR energy: -7.3346449506 Total CCSD energy: -7.3488782885 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0645549 | 1.75663 | 14168.162 | 89.90 | | ^1A1 | 2 | 0.1994259 | 5.42665 | 43768.920 | 89.42 | | ^1A1 | 3 | 0.2029945 | 5.52376 | 44552.149 | 86.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0452367 | 1.23095 | 9928.302 | 99.11 | | ^3A1 | 2 | 0.1777504 | 4.83683 | 39011.693 | 97.05 | | ^3A1 | 3 | 0.2017161 | 5.48897 | 44271.570 | 96.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1208675 | 3.28897 | 26527.343 | 86.05 | | ^1B1 | 2 | 0.2143821 | 5.83363 | 47051.441 | 87.34 | | ^1B1 | 3 | 0.2971942 | 8.08707 | 65226.591 | 85.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0907571 | 2.46963 | 19918.885 | 98.28 | | ^3B1 | 2 | 0.2056034 | 5.59475 | 45124.741 | 96.63 | | ^3B1 | 3 | 0.2815729 | 7.66199 | 61798.106 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1208675 | 3.28897 | 26527.343 | 86.05 | | ^1B2 | 2 | 0.2143821 | 5.83363 | 47051.441 | 87.34 | | ^1B2 | 3 | 0.2971942 | 8.08707 | 65226.591 | 85.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0907571 | 2.46963 | 19918.885 | 98.28 | | ^3B2 | 2 | 0.2056034 | 5.59475 | 45124.741 | 96.63 | | ^3B2 | 3 | 0.2815729 | 7.66199 | 61798.106 | 96.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2853771 | 7.76551 | 62633.028 | 81.86 | | ^1A2 | 2 | 0.3727454 | 10.14292 | 81808.148 | 5.67 | | ^1A2 | 3 | 0.5085576 | 13.83856 | 111615.501 | 1.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2895205 | 7.87825 | 63542.415 | 96.67 | | ^3A2 | 2 | 0.3562145 | 9.69309 | 78180.055 | 0.00 | | ^3A2 | 3 | 0.4899723 | 13.33282 | 107536.487 | 0.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2843233901 2 ^1A1 -7.1494524129 3 ^1A1 -7.1458837606 1 ^3A1 -7.3036416157 2 ^3A1 -7.1711279334 3 ^3A1 -7.1471621708 1 ^1B1 -7.2280108213 2 ^1B1 -7.1344961454 3 ^1B1 -7.0516840704 1 ^3B1 -7.2581211713 2 ^3B1 -7.1432748397 3 ^3B1 -7.0673053951 1 ^1B2 -7.2280108213 2 ^1B2 -7.1344961454 3 ^1B2 -7.0516840704 1 ^3B2 -7.2581211713 2 ^3B2 -7.1432748397 3 ^3B2 -7.0673053951 1 ^1A2 -7.0635012131 2 ^1A2 -6.9761329342 3 ^1A2 -6.8403206397 1 ^3A2 -7.0593577391 2 ^3A2 -6.9926637431 3 ^3A2 -6.8589059974 Total SCF energy: -7.2808829878 Total RSTAR energy: -7.3488782885 Total CC3 energy: -7.3494047628 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0633819 | 1.72471 | 13910.727 | 89.14 | | ^1A1 | 2 | 0.1982610 | 5.39496 | 43513.250 | 88.60 | | ^1A1 | 3 | 0.2018325 | 5.49214 | 44297.118 | 86.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0451859 | 1.22957 | 9917.149 | 99.07 | | ^3A1 | 2 | 0.1768519 | 4.81239 | 38814.514 | 96.83 | | ^3A1 | 3 | 0.2006669 | 5.46043 | 44041.303 | 96.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1195491 | 3.25310 | 26238.001 | 85.14 | | ^1B1 | 2 | 0.2132532 | 5.80291 | 46803.664 | 86.53 | | ^1B1 | 3 | 0.2959185 | 8.05235 | 64946.609 | 84.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0902923 | 2.45698 | 19816.866 | 98.13 | | ^3B1 | 2 | 0.2045541 | 5.56620 | 44894.429 | 96.40 | | ^3B1 | 3 | 0.2805075 | 7.63300 | 61564.270 | 96.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1195491 | 3.25310 | 26238.001 | 85.14 | | ^1B2 | 2 | 0.2132532 | 5.80291 | 46803.664 | 86.53 | | ^1B2 | 3 | 0.2959185 | 8.05235 | 64946.609 | 84.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0902923 | 2.45698 | 19816.866 | 98.13 | | ^3B2 | 2 | 0.2045541 | 5.56620 | 44894.429 | 96.40 | | ^3B2 | 3 | 0.2805075 | 7.63300 | 61564.270 | 96.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2837253 | 7.72056 | 62270.508 | 80.19 | | ^1A2 | 2 | 0.3623073 | 9.85888 | 79517.269 | 6.39 | | ^1A2 | 3 | 0.4976346 | 13.54133 | 109218.164 | 1.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2885146 | 7.85088 | 63321.633 | 96.44 | | ^3A2 | 2 | 0.3451797 | 9.39282 | 75758.192 | 0.00 | | ^3A2 | 3 | 0.4788933 | 13.03135 | 105104.927 | 0.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2860228279 2 ^1A1 -7.1511438045 3 ^1A1 -7.1475722428 1 ^3A1 -7.3042189054 2 ^3A1 -7.1725528208 3 ^3A1 -7.1487378190 1 ^1B1 -7.2298556315 2 ^1B1 -7.1361515776 3 ^1B1 -7.0534862337 1 ^3B1 -7.2591124786 2 ^3B1 -7.1448506908 3 ^3B1 -7.0688973046 1 ^1B2 -7.2298556315 2 ^1B2 -7.1361515776 3 ^1B2 -7.0534862337 1 ^3B2 -7.2591124786 2 ^3B2 -7.1448506908 3 ^3B2 -7.0688973046 1 ^1A2 -7.0656794494 2 ^1A2 -6.9870974223 3 ^1A2 -6.8517701867 1 ^3A2 -7.0608901701 2 ^3A2 -7.0042250392 3 ^3A2 -6.8705114750 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 736.920 126.655 Date and time (Linux) : Wed Oct 9 17:24:07 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 minutes 18 seconds Total wall time used in DALTON: 2 minutes 7 seconds Date and time (Linux) : Wed Oct 9 17:24:07 2019 Host name : nazare070.cluster