************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:24:46 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 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 0.24 seconds Total CPU time used in HERMIT: 0.26 seconds Total wall time used in HERMIT: 0.06 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.635787 -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 17:24:47 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.14118047123 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 : 0.179 0.022 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.280882987799 @ Nuclear repulsion: 3.000000000000 @ Electronic energy: -10.280882987799 @ Final gradient norm: 0.000000350304 Date and time (Linux) : Wed Oct 9 17:24:47 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 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 : 0.24 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:47 2019 Host name : nazare078.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.7845 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -7.3097997272579516 Iter. 1: Coupled cluster CC2 energy : -7.3097973922426185 Iter. 2: Coupled cluster CC2 energy : -7.3098746625688094 Iter. 3: Coupled cluster CC2 energy : -7.3098796979949539 Iter. 4: Coupled cluster CC2 energy : -7.3098784799360486 Iter. 5: Coupled cluster CC2 energy : -7.3098805435290135 Iter. 6: Coupled cluster CC2 energy : -7.3098806183874689 Iter. 7: Coupled cluster CC2 energy : -7.3098805699964675 Iter. 8: Coupled cluster CC2 energy : -7.3098805737374626 CC2 energy converged to within 0.10D-07 is -7.309880573737 Final 2-norm of the CC vector function: 8.02316180D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2808829878 Total MP2 energy: -7.3097997273 Total CC2 energy: -7.3098805737 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0731636656 1.9908846159 2 0.2050024560 5.5784005950 3 0.2113632652 5.7514870167 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.236716908098138 @@ 1 2 -7.104878117708494 @@ 1 3 -7.098517308556721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1752 % Double Excitation Contribution : 2.8248 % ||T1||/||T2|| : 5.8652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.866028 | | 1 1 | 2 1 | 2 | | -0.245446 | | 1 1 | 3 1 | 3 | | -0.362474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083102 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078678 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.057375 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.038288 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.034756 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.034517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197155 Printed all double excitations greater than 0.033614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1407 % Double Excitation Contribution : 3.8593 % ||T1||/||T2|| : 4.9912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.411519 | | 1 1 | 2 1 | 2 | | 0.760063 | | 1 1 | 3 1 | 3 | | 0.394562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074246 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.067559 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.040694 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.041111 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.076259 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.056510 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.068868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7636 % Double Excitation Contribution : 5.2364 % ||T1||/||T2|| : 4.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | -0.526996 | | 1 1 | 3 1 | 3 | | 0.783933 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079209 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.093347 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058334 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102059 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.054027 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.054837 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.067803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194693 Printed all double excitations greater than 0.045766 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0437921405 1.1916447615 2 0.1815191848 4.9393882793 3 0.2078939113 5.6570810955 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.266088433201220 @@ 1 2 -7.128361388929710 @@ 1 3 -7.101986662431736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6812 % Double Excitation Contribution (+/-): 0.0000 % / 0.3188 % ||T1||/||T2|| : 17.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.829424 | | 1 1 | 2 1 | 2 | | -0.367502 | | 1 1 | 3 1 | 3 | | -0.280021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.017068 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.014615 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024635 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.018086 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.016528 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.020943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.199681 Printed all double excitations greater than 0.011292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1570 % Double Excitation Contribution (+/-): 0.0000 % / 0.8430 % ||T1||/||T2|| : 10.8454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.311257 | | 1 1 | 2 1 | 2 | | 0.749399 | | 1 1 | 3 1 | 3 | | -0.404731 | | 1 1 | 5 1 | 5 | | -0.339752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057680 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024197 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.021602 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.021740 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021379 | | 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.024110 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.020235 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.018882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9366 % Double Excitation Contribution (+/-): 0.0000 % / 1.0634 % ||T1||/||T2|| : 9.6455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.436335 | | 1 1 | 2 1 | 2 | | 0.237286 | | 1 1 | 3 1 | 3 | | 0.833416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046442 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.034456 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024679 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.027797 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041490 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031746 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.029346 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.023187 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.020920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020624 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1314795742 3.5777412101 2 0.2206217505 6.0034232170 3 0.3075139250 8.3678795639 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.178400999506927 @@ 2 2 -7.089258823270335 @@ 2 3 -7.002366648707650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3737 % Double Excitation Contribution : 4.6263 % ||T1||/||T2|| : 4.5404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.779288 | | 2 1 | 2 1 | 2 | | 0.565031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098056 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077910 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070954 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.055256 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.044218 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.062764 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1193 % Double Excitation Contribution : 4.8807 % ||T1||/||T2|| : 4.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.578000 | | 2 1 | 2 1 | 2 | | 0.747216 | | 2 1 | 4 1 | 4 | | -0.236561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084790 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079915 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.049305 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.048424 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.062402 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.046106 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.077722 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.063708 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.059280 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.050160 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.044440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6026 % Double Excitation Contribution : 4.3974 % ||T1||/||T2|| : 4.6627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.970835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.042905 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.084223 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084069 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064891 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.086427 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.057387 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.050507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041940 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0906467366 2.4666231780 2 0.2111021346 5.7443812934 3 0.2888739462 7.8606599381 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.219233837099569 @@ 2 2 -7.098778439092610 @@ 2 3 -7.021006627544544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6312 % Double Excitation Contribution (+/-): 0.0000 % / 0.3688 % ||T1||/||T2|| : 16.4369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.652661 | | 2 1 | 2 1 | 2 | | 0.661695 | | 2 1 | 3 1 | 3 | | -0.244316 | | 2 1 | 4 1 | 4 | | -0.248736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022631 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.021560 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017173 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.018893 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014464 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.013334 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.013820 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.013368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7996 % Double Excitation Contribution (+/-): 0.0000 % / 1.2004 % ||T1||/||T2|| : 9.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.743600 | | 2 1 | 2 1 | 2 | | -0.586565 | | 2 1 | 4 1 | 4 | | 0.248395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049482 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044527 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033896 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.038162 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025439 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022734 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029752 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.026297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1887 % Double Excitation Contribution (+/-): 0.0000 % / 0.8113 % ||T1||/||T2|| : 11.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.307199 | | 2 1 | 3 1 | 3 | | 0.935952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.018199 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.044932 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036060 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030140 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.027144 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.021386 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.021375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018014 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1314795742 3.5777412101 2 0.2206217505 6.0034232170 3 0.3075139250 8.3678795639 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.178400999506924 @@ 3 2 -7.089258823270340 @@ 3 3 -7.002366648707651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3737 % Double Excitation Contribution : 4.6263 % ||T1||/||T2|| : 4.5404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.779288 | | 3 1 | 2 1 | 2 | | 0.565031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098056 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077910 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070954 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.055256 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.044218 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.062764 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1193 % Double Excitation Contribution : 4.8807 % ||T1||/||T2|| : 4.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.578000 | | 3 1 | 2 1 | 2 | | 0.747216 | | 3 1 | 4 1 | 4 | | -0.236561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084790 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079915 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.049305 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.048424 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.062402 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.046106 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.077722 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.063708 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.059280 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.050160 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.044440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6026 % Double Excitation Contribution : 4.3974 % ||T1||/||T2|| : 4.6627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.970835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.042905 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.084223 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084069 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064891 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.086427 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.057387 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.050507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041940 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0906467366 2.4666231780 2 0.2111021346 5.7443812934 3 0.2888739462 7.8606599381 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.219233837099567 @@ 3 2 -7.098778439092614 @@ 3 3 -7.021006627544546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6312 % Double Excitation Contribution (+/-): 0.0000 % / 0.3688 % ||T1||/||T2|| : 16.4369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.652661 | | 3 1 | 2 1 | 2 | | 0.661695 | | 3 1 | 3 1 | 3 | | -0.244316 | | 3 1 | 4 1 | 4 | | -0.248736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022631 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.021560 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017173 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.018893 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014464 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.013334 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.013820 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.013368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7996 % Double Excitation Contribution (+/-): 0.0000 % / 1.2004 % ||T1||/||T2|| : 9.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.743600 | | 3 1 | 2 1 | 2 | | -0.586565 | | 3 1 | 4 1 | 4 | | 0.248395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049482 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044527 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033896 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.038162 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025439 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022734 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029752 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.026297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1887 % Double Excitation Contribution (+/-): 0.0000 % / 0.8113 % ||T1||/||T2|| : 11.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.307199 | | 3 1 | 3 1 | 3 | | 0.935952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.018199 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.044932 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036060 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030140 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.027144 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.021386 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.021375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018014 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2982544930 8.1159176014 2 0.6149167548 16.7327360733 3 0.6883998318 18.7323123143 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.011626080734844 @@ 4 2 -6.694963818890927 @@ 4 3 -6.621480741895295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5727 % Double Excitation Contribution : 5.4273 % ||T1||/||T2|| : 4.1744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.968808 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.051515 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.107675 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090299 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.087426 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.068785 | | 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.056271 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.051947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7327 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 1 | 1 | | 0.042609 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.008778 Printed all double excitations greater than 0.199807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8581 % Double Excitation Contribution : 74.1419 % ||T1||/||T2|| : 0.5906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.441032 | | 4 1 | 3 1 | 3 | | -0.236125 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.592998 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.592979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.101702 Printed all double excitations greater than 0.172211 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.215 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2983303715 8.1179823595 2 0.6143215091 16.7165386124 3 0.6935028301 18.8711719616 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.011550202268822 @@ 4 2 -6.695559064644028 @@ 4 3 -6.616377743599666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2131 % Double Excitation Contribution (+/-): 0.0000 % / 0.7869 % ||T1||/||T2|| : 11.2286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.990672 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.044315 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.039481 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033058 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.033698 | | 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.022828 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.025341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017741 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 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0975 % Double Excitation Contribution (+/-): 0.0000 % / 79.9025 % ||T1||/||T2|| : 0.5015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.388792 | | 4 1 | 3 1 | 3 | | -0.221471 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.631464 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.631456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.089660 Printed all double excitations greater than 0.178776 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.3098805737374626 Iter. 1: Coupled cluster CCSD energy : -7.3166826340122899 Iter. 2: Coupled cluster CCSD energy : -7.3216168957056835 Iter. 3: Coupled cluster CCSD energy : -7.3217945443794559 Iter. 4: Coupled cluster CCSD energy : -7.3220447393791899 Iter. 5: Coupled cluster CCSD energy : -7.3221440013665493 Iter. 6: Coupled cluster CCSD energy : -7.3221550111076885 Iter. 7: Coupled cluster CCSD energy : -7.3221753801335447 Iter. 8: Coupled cluster CCSD energy : -7.3221794172710029 Iter. 9: Coupled cluster CCSD energy : -7.3221784421689140 Iter. 10: Coupled cluster CCSD energy : -7.3221778920498375 Iter. 11: Coupled cluster CCSD energy : -7.3221776220525996 Iter. 12: Coupled cluster CCSD energy : -7.3221777040652309 Iter. 13: Coupled cluster CCSD energy : -7.3221777668916079 Iter. 14: Coupled cluster CCSD energy : -7.3221778126118107 Iter. 15: Coupled cluster CCSD energy : -7.3221778176451302 CCSD energy converged to within 0.10D-07 is -7.322177817645 Final 2-norm of the CC vector function: 2.48046958D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2808829878 Total RSTAR energy: -7.3098805737 Total CCSD energy: -7.3221778176 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0661147373 1.7990735182 2 0.1984672599 5.4005688615 3 0.2017643457 5.4902871313 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.256063080358866 @@ 1 2 -7.123710557771771 @@ 1 3 -7.120413471922699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0623 % Double Excitation Contribution : 11.9377 % ||T1||/||T2|| : 2.7160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.828185 | | 1 1 | 2 1 | 2 | | -0.235993 | | 1 1 | 3 1 | 3 | | -0.336450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.187683 Printed all double excitations greater than 0.069102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5773 % Double Excitation Contribution : 12.4227 % ||T1||/||T2|| : 2.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.255222 | | 1 1 | 2 1 | 2 | | 0.878702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.187166 Printed all double excitations greater than 0.070492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0131 % Double Excitation Contribution : 13.9869 % ||T1||/||T2|| : 2.4798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.328460 | | 1 1 | 3 1 | 3 | | 0.842666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096043 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.106163 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.168072 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082531 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.135625 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.118092 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.124412 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.098275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.185486 Printed all double excitations greater than 0.074798 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0475765810 1.2946246250 2 0.1764813045 4.8023005820 3 0.2010283902 5.4702607632 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.274601236645388 @@ 1 2 -7.145696513166319 @@ 1 3 -7.121149427432149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0615 % Double Excitation Contribution (+/-): 0.0000 % / 0.9385 % ||T1||/||T2|| : 10.2742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.837589 | | 1 1 | 2 1 | 2 | | -0.350022 | | 1 1 | 3 1 | 3 | | -0.289232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6475 % Double Excitation Contribution (+/-): 0.0000 % / 3.3525 % ||T1||/||T2|| : 5.3692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.256507 | | 1 1 | 2 1 | 2 | | 0.768117 | | 1 1 | 3 1 | 3 | | -0.384852 | | 1 1 | 5 1 | 5 | | -0.339307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 | | 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196619 Printed all double excitations greater than 0.036620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2830 % Double Excitation Contribution (+/-): 0.0000 % / 3.7170 % ||T1||/||T2|| : 5.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.428578 | | 1 1 | 2 1 | 2 | | 0.232524 | | 1 1 | 3 1 | 3 | | 0.823744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.068631 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.092815 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042245 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.053722 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.068069 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058758 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.060774 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.047007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038559 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1206836975 3.2839704608 2 0.2136630398 5.8140670662 3 0.2959017427 8.0518960087 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.201494120135706 @@ 2 2 -7.108514777890078 @@ 2 3 -7.026276074956152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3167 % Double Excitation Contribution : 15.6833 % ||T1||/||T2|| : 2.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.728641 | | 2 1 | 2 1 | 2 | | 0.536450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.183648 Printed all double excitations greater than 0.079204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8035 % Double Excitation Contribution : 14.1965 % ||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 | 1 1 | 1 | | -0.557388 | | 2 1 | 2 1 | 2 | | 0.705276 | | 2 1 | 4 1 | 4 | | -0.218151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.185260 Printed all double excitations greater than 0.075356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3308 % Double Excitation Contribution : 15.6692 % ||T1||/||T2|| : 2.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.904955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.183664 Printed all double excitations greater than 0.079169 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0910582062 2.4778198344 2 0.2045335341 5.5656405804 3 0.2804329226 7.6309680010 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.231119611442972 @@ 2 2 -7.117644283540086 @@ 2 3 -7.041744895080800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.0000 % / 2.0087 % ||T1||/||T2|| : 6.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.665902 | | 2 1 | 2 1 | 2 | | 0.647385 | | 2 1 | 3 1 | 3 | | -0.233156 | | 2 1 | 4 1 | 4 | | -0.231512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2331 % Double Excitation Contribution (+/-): 0.0000 % / 3.7669 % ||T1||/||T2|| : 5.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.701664 | | 2 1 | 2 1 | 2 | | -0.613137 | | 2 1 | 4 1 | 4 | | 0.255370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1541 % Double Excitation Contribution (+/-): 0.0000 % / 3.8459 % ||T1||/||T2|| : 5.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.279942 | | 2 1 | 3 1 | 3 | | 0.928201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039222 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1206836975 3.2839704608 2 0.2136630398 5.8140670662 3 0.2959017427 8.0518960087 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.201494120135706 @@ 3 2 -7.108514777890074 @@ 3 3 -7.026276074956153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3167 % Double Excitation Contribution : 15.6833 % ||T1||/||T2|| : 2.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.728641 | | 3 1 | 2 1 | 2 | | 0.536450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.183648 Printed all double excitations greater than 0.079204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8035 % Double Excitation Contribution : 14.1965 % ||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 | 1 1 | 1 | | -0.557388 | | 3 1 | 2 1 | 2 | | 0.705276 | | 3 1 | 4 1 | 4 | | -0.218151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.185260 Printed all double excitations greater than 0.075356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3308 % Double Excitation Contribution : 15.6692 % ||T1||/||T2|| : 2.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.904955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.183664 Printed all double excitations greater than 0.079169 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0910582062 2.4778198344 2 0.2045335341 5.5656405804 3 0.2804329226 7.6309680010 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.231119611442974 @@ 3 2 -7.117644283540082 @@ 3 3 -7.041744895080799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.0000 % / 2.0087 % ||T1||/||T2|| : 6.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.665902 | | 3 1 | 2 1 | 2 | | 0.647385 | | 3 1 | 3 1 | 3 | | -0.233156 | | 3 1 | 4 1 | 4 | | -0.231512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2331 % Double Excitation Contribution (+/-): 0.0000 % / 3.7669 % ||T1||/||T2|| : 5.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.701664 | | 3 1 | 2 1 | 2 | | -0.613137 | | 3 1 | 4 1 | 4 | | 0.255370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1541 % Double Excitation Contribution (+/-): 0.0000 % / 3.8459 % ||T1||/||T2|| : 5.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.279942 | | 3 1 | 3 1 | 3 | | 0.928201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039222 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2835473728 7.7157165038 2 0.3661568206 9.9636339272 3 0.5012756929 13.6404054741 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.038630444814995 @@ 4 2 -6.956020997017488 @@ 4 3 -6.820902124763301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9551 % Double Excitation Contribution : 20.0449 % ||T1||/||T2|| : 1.9972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.888251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.178835 Printed all double excitations greater than 0.089543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1775 % Double Excitation Contribution : 93.8225 % ||T1||/||T2|| : 0.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.230326 | | 4 1 | 2 1 | 2 | | 0.056499 | | 4 1 | 3 1 | 3 | | -0.073779 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7696 Printed all single excitations greater than 0.049709 Printed all double excitations greater than 0.193724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1014 % Double Excitation Contribution : 98.8986 % ||T1||/||T2|| : 0.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.029055 | | 4 1 | 2 1 | 2 | | 0.070813 | | 4 1 | 3 1 | 3 | | -0.071520 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.486417 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.203464 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.203490 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.522195 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.266840 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.266839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8634 Printed all single excitations greater than 0.020989 Printed all double excitations greater than 0.198896 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2883184037 7.8455428570 2 0.3495949628 9.5129628494 3 0.4826854646 13.1345396306 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.033859413978472 @@ 4 2 -6.972582854891352 @@ 4 3 -6.839492353014207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2315 % Double Excitation Contribution (+/-): 0.0000 % / 3.7685 % ||T1||/||T2|| : 5.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.313332 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8764 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 : 13.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3838 % Double Excitation Contribution (+/-): 0.0000 % / 99.6162 % ||T1||/||T2|| : 0.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.027782 | | 4 1 | 2 1 | 2 | | 0.048753 | | 4 1 | 3 1 | 3 | | -0.026103 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.520946 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.209993 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370413 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.520946 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.209993 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.012391 Printed all double excitations greater than 0.199616 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.3221778176451302 Iter. 1: Coupled cluster CC3 energy : -7.3221778212357709 CC3 energy converged to within 0.10D-07 is -7.322177821236 Final 2-norm of the CC vector function: 8.39183154D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2808829878 Total RSTAR energy: -7.3221778176 Total CC3 energy: -7.3221778212 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.201764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0661147407 1.7990736115 2 0.1984672630 5.4005689464 3 0.2017643489 5.4902872179 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.256063080522805 @@ 1 2 -7.123710558243042 @@ 1 3 -7.120413472332299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0623 % Double Excitation Contribution : 11.9377 % ||T1||/||T2|| : 2.7160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.828185 | | 1 1 | 2 1 | 2 | | -0.235993 | | 1 1 | 3 1 | 3 | | -0.336450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.187683 Printed all double excitations greater than 0.069102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5773 % Double Excitation Contribution : 12.4227 % ||T1||/||T2|| : 2.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.255222 | | 1 1 | 2 1 | 2 | | 0.878702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.187166 Printed all double excitations greater than 0.070492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0131 % Double Excitation Contribution : 13.9869 % ||T1||/||T2|| : 2.4798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.328460 | | 1 1 | 3 1 | 3 | | 0.842666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096043 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.106163 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.168072 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082531 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.135625 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.118092 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.124412 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.098275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.185486 Printed all double excitations greater than 0.074798 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= 0.201764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066115 1.799074 2 0.198467 5.400569 3 0.201764 5.490287 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 -7.120413472332305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0623 % Double Excitation Contribution : 11.9377 % ||T1||/||T2|| : 2.7160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.828185 | | 1 1 | 2 1 | 2 | | -0.235993 | | 1 1 | 3 1 | 3 | | -0.336450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.187683 Printed all double excitations greater than 0.069102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5773 % Double Excitation Contribution : 12.4227 % ||T1||/||T2|| : 2.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.255222 | | 1 1 | 2 1 | 2 | | 0.878702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.187166 Printed all double excitations greater than 0.070492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0131 % Double Excitation Contribution : 13.9869 % ||T1||/||T2|| : 2.4798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.328460 | | 1 1 | 3 1 | 3 | | 0.842666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096043 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.106163 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.168072 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082531 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.135625 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.118092 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.124412 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.098275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.185486 Printed all double excitations greater than 0.074798 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= 0.198467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066115 1.799074 2 0.198467 5.400569 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.123710558243053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0623 % Double Excitation Contribution : 11.9377 % ||T1||/||T2|| : 2.7160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.828185 | | 1 1 | 2 1 | 2 | | -0.235993 | | 1 1 | 3 1 | 3 | | -0.336450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.187683 Printed all double excitations greater than 0.069102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5773 % Double Excitation Contribution : 12.4227 % ||T1||/||T2|| : 2.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.255222 | | 1 1 | 2 1 | 2 | | 0.878702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.187166 Printed all double excitations greater than 0.070492 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066115 1.799074 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.256063080522770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0623 % Double Excitation Contribution : 11.9377 % ||T1||/||T2|| : 2.7160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.828185 | | 1 1 | 2 1 | 2 | | -0.235993 | | 1 1 | 3 1 | 3 | | -0.336450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.187683 Printed all double excitations greater than 0.069102 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.201028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0475765847 1.2946247252 2 0.1764813086 4.8023006939 3 0.2010283943 5.4702608757 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.274601236553330 @@ 1 2 -7.145696512645030 @@ 1 3 -7.121149426887691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0615 % Double Excitation Contribution (+/-): 0.0000 % / 0.9385 % ||T1||/||T2|| : 10.2742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.837589 | | 1 1 | 2 1 | 2 | | -0.350022 | | 1 1 | 3 1 | 3 | | -0.289232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6475 % Double Excitation Contribution (+/-): 0.0000 % / 3.3525 % ||T1||/||T2|| : 5.3692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.256507 | | 1 1 | 2 1 | 2 | | 0.768117 | | 1 1 | 3 1 | 3 | | -0.384852 | | 1 1 | 5 1 | 5 | | -0.339307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 | | 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196619 Printed all double excitations greater than 0.036620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2830 % Double Excitation Contribution (+/-): 0.0000 % / 3.7170 % ||T1||/||T2|| : 5.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.428578 | | 1 1 | 2 1 | 2 | | 0.232524 | | 1 1 | 3 1 | 3 | | 0.823744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.068631 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.092815 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042245 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.053722 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.068069 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058758 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.060774 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.047007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038559 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= 0.201028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047577 1.294625 2 0.176481 4.802301 3 0.201028 5.470261 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 -7.121149426887688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0615 % Double Excitation Contribution (+/-): 0.0000 % / 0.9385 % ||T1||/||T2|| : 10.2742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.837589 | | 1 1 | 2 1 | 2 | | -0.350022 | | 1 1 | 3 1 | 3 | | -0.289232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6475 % Double Excitation Contribution (+/-): 0.0000 % / 3.3525 % ||T1||/||T2|| : 5.3692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.256507 | | 1 1 | 2 1 | 2 | | 0.768117 | | 1 1 | 3 1 | 3 | | -0.384852 | | 1 1 | 5 1 | 5 | | -0.339307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 | | 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196619 Printed all double excitations greater than 0.036620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2830 % Double Excitation Contribution (+/-): 0.0000 % / 3.7170 % ||T1||/||T2|| : 5.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.428578 | | 1 1 | 2 1 | 2 | | 0.232524 | | 1 1 | 3 1 | 3 | | 0.823744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.068631 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.092815 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042245 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.053722 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.068069 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058758 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.060774 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.047007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038559 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= 0.176481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047577 1.294625 2 0.176481 4.802301 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.145696512645028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0615 % Double Excitation Contribution (+/-): 0.0000 % / 0.9385 % ||T1||/||T2|| : 10.2742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.837589 | | 1 1 | 2 1 | 2 | | -0.350022 | | 1 1 | 3 1 | 3 | | -0.289232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6475 % Double Excitation Contribution (+/-): 0.0000 % / 3.3525 % ||T1||/||T2|| : 5.3692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.256507 | | 1 1 | 2 1 | 2 | | 0.768117 | | 1 1 | 3 1 | 3 | | -0.384852 | | 1 1 | 5 1 | 5 | | -0.339307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 | | 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196619 Printed all double excitations greater than 0.036620 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.047577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047577 1.294625 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.274601236553331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0615 % Double Excitation Contribution (+/-): 0.0000 % / 0.9385 % ||T1||/||T2|| : 10.2742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.837589 | | 1 1 | 2 1 | 2 | | -0.350022 | | 1 1 | 3 1 | 3 | | -0.289232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019375 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.295902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1206837010 3.2839705547 2 0.2136630432 5.8140671588 3 0.2959017460 8.0518960984 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.201494120276294 @@ 2 2 -7.108514778080798 @@ 2 3 -7.026276075250549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3167 % Double Excitation Contribution : 15.6833 % ||T1||/||T2|| : 2.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.728641 | | 2 1 | 2 1 | 2 | | 0.536450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.183648 Printed all double excitations greater than 0.079204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8035 % Double Excitation Contribution : 14.1965 % ||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 | 1 1 | 1 | | -0.557388 | | 2 1 | 2 1 | 2 | | 0.705276 | | 2 1 | 4 1 | 4 | | -0.218151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.185260 Printed all double excitations greater than 0.075356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3308 % Double Excitation Contribution : 15.6692 % ||T1||/||T2|| : 2.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.904955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.183664 Printed all double excitations greater than 0.079169 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= 0.295902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120684 3.283971 2 0.213663 5.814067 3 0.295902 8.051896 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 -7.026276075250549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3167 % Double Excitation Contribution : 15.6833 % ||T1||/||T2|| : 2.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.728641 | | 2 1 | 2 1 | 2 | | 0.536450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.183648 Printed all double excitations greater than 0.079204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8035 % Double Excitation Contribution : 14.1965 % ||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 | 1 1 | 1 | | -0.557388 | | 2 1 | 2 1 | 2 | | 0.705276 | | 2 1 | 4 1 | 4 | | -0.218151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.185260 Printed all double excitations greater than 0.075356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3308 % Double Excitation Contribution : 15.6692 % ||T1||/||T2|| : 2.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.904955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.183664 Printed all double excitations greater than 0.079169 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= 0.213663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120684 3.283971 2 0.213663 5.814067 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.108514778080798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3167 % Double Excitation Contribution : 15.6833 % ||T1||/||T2|| : 2.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.728641 | | 2 1 | 2 1 | 2 | | 0.536450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.183648 Printed all double excitations greater than 0.079204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8035 % Double Excitation Contribution : 14.1965 % ||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 | 1 1 | 1 | | -0.557388 | | 2 1 | 2 1 | 2 | | 0.705276 | | 2 1 | 4 1 | 4 | | -0.218151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.185260 Printed all double excitations greater than 0.075356 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120684 3.283971 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.201494120276294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3167 % Double Excitation Contribution : 15.6833 % ||T1||/||T2|| : 2.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.728641 | | 2 1 | 2 1 | 2 | | 0.536450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.183648 Printed all double excitations greater than 0.079204 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.280433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0910582099 2.4778199340 2 0.2045335379 5.5656406844 3 0.2804329265 7.6309681088 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.231119611374055 @@ 2 2 -7.117644283308397 @@ 2 3 -7.041744894710580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.0000 % / 2.0087 % ||T1||/||T2|| : 6.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.665902 | | 2 1 | 2 1 | 2 | | 0.647385 | | 2 1 | 3 1 | 3 | | -0.233156 | | 2 1 | 4 1 | 4 | | -0.231512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2331 % Double Excitation Contribution (+/-): 0.0000 % / 3.7669 % ||T1||/||T2|| : 5.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.701664 | | 2 1 | 2 1 | 2 | | -0.613137 | | 2 1 | 4 1 | 4 | | 0.255370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1541 % Double Excitation Contribution (+/-): 0.0000 % / 3.8459 % ||T1||/||T2|| : 5.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.279942 | | 2 1 | 3 1 | 3 | | 0.928201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039222 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= 0.280433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091058 2.477820 2 0.204534 5.565641 3 0.280433 7.630968 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 -7.041744894710580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.0000 % / 2.0087 % ||T1||/||T2|| : 6.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.665902 | | 2 1 | 2 1 | 2 | | 0.647385 | | 2 1 | 3 1 | 3 | | -0.233156 | | 2 1 | 4 1 | 4 | | -0.231512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2331 % Double Excitation Contribution (+/-): 0.0000 % / 3.7669 % ||T1||/||T2|| : 5.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.701664 | | 2 1 | 2 1 | 2 | | -0.613137 | | 2 1 | 4 1 | 4 | | 0.255370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1541 % Double Excitation Contribution (+/-): 0.0000 % / 3.8459 % ||T1||/||T2|| : 5.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.279942 | | 2 1 | 3 1 | 3 | | 0.928201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039222 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= 0.204534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091058 2.477820 2 0.204534 5.565641 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.117644283308397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.0000 % / 2.0087 % ||T1||/||T2|| : 6.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.665902 | | 2 1 | 2 1 | 2 | | 0.647385 | | 2 1 | 3 1 | 3 | | -0.233156 | | 2 1 | 4 1 | 4 | | -0.231512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2331 % Double Excitation Contribution (+/-): 0.0000 % / 3.7669 % ||T1||/||T2|| : 5.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.701664 | | 2 1 | 2 1 | 2 | | -0.613137 | | 2 1 | 4 1 | 4 | | 0.255370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038817 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091058 2.477820 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.231119611374056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.0000 % / 2.0087 % ||T1||/||T2|| : 6.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.665902 | | 2 1 | 2 1 | 2 | | 0.647385 | | 2 1 | 3 1 | 3 | | -0.233156 | | 2 1 | 4 1 | 4 | | -0.231512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.295902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1206837010 3.2839705547 2 0.2136630432 5.8140671588 3 0.2959017460 8.0518960984 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.201494120276293 @@ 3 2 -7.108514778080798 @@ 3 3 -7.026276075250550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3167 % Double Excitation Contribution : 15.6833 % ||T1||/||T2|| : 2.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.728641 | | 3 1 | 2 1 | 2 | | 0.536450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.183648 Printed all double excitations greater than 0.079204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8035 % Double Excitation Contribution : 14.1965 % ||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 | 1 1 | 1 | | -0.557388 | | 3 1 | 2 1 | 2 | | 0.705276 | | 3 1 | 4 1 | 4 | | -0.218151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.185260 Printed all double excitations greater than 0.075356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3308 % Double Excitation Contribution : 15.6692 % ||T1||/||T2|| : 2.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.904955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.183664 Printed all double excitations greater than 0.079169 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= 0.295902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120684 3.283971 2 0.213663 5.814067 3 0.295902 8.051896 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 -7.026276075250551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3167 % Double Excitation Contribution : 15.6833 % ||T1||/||T2|| : 2.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.728641 | | 3 1 | 2 1 | 2 | | 0.536450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.183648 Printed all double excitations greater than 0.079204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8035 % Double Excitation Contribution : 14.1965 % ||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 | 1 1 | 1 | | -0.557388 | | 3 1 | 2 1 | 2 | | 0.705276 | | 3 1 | 4 1 | 4 | | -0.218151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.185260 Printed all double excitations greater than 0.075356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3308 % Double Excitation Contribution : 15.6692 % ||T1||/||T2|| : 2.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.904955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.183664 Printed all double excitations greater than 0.079169 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= 0.213663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120684 3.283971 2 0.213663 5.814067 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.108514778080798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3167 % Double Excitation Contribution : 15.6833 % ||T1||/||T2|| : 2.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.728641 | | 3 1 | 2 1 | 2 | | 0.536450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.183648 Printed all double excitations greater than 0.079204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8035 % Double Excitation Contribution : 14.1965 % ||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 | 1 1 | 1 | | -0.557388 | | 3 1 | 2 1 | 2 | | 0.705276 | | 3 1 | 4 1 | 4 | | -0.218151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.185260 Printed all double excitations greater than 0.075356 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120684 3.283971 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.201494120276293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3167 % Double Excitation Contribution : 15.6833 % ||T1||/||T2|| : 2.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.728641 | | 3 1 | 2 1 | 2 | | 0.536450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.183648 Printed all double excitations greater than 0.079204 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.280433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0910582099 2.4778199340 2 0.2045335379 5.5656406844 3 0.2804329265 7.6309681088 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.231119611374056 @@ 3 2 -7.117644283308398 @@ 3 3 -7.041744894710581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.0000 % / 2.0087 % ||T1||/||T2|| : 6.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.665902 | | 3 1 | 2 1 | 2 | | 0.647385 | | 3 1 | 3 1 | 3 | | -0.233156 | | 3 1 | 4 1 | 4 | | -0.231512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2331 % Double Excitation Contribution (+/-): 0.0000 % / 3.7669 % ||T1||/||T2|| : 5.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.701664 | | 3 1 | 2 1 | 2 | | -0.613137 | | 3 1 | 4 1 | 4 | | 0.255370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1541 % Double Excitation Contribution (+/-): 0.0000 % / 3.8459 % ||T1||/||T2|| : 5.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.279942 | | 3 1 | 3 1 | 3 | | 0.928201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039222 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= 0.280433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091058 2.477820 2 0.204534 5.565641 3 0.280433 7.630968 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 -7.041744894710581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.0000 % / 2.0087 % ||T1||/||T2|| : 6.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.665902 | | 3 1 | 2 1 | 2 | | 0.647385 | | 3 1 | 3 1 | 3 | | -0.233156 | | 3 1 | 4 1 | 4 | | -0.231512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2331 % Double Excitation Contribution (+/-): 0.0000 % / 3.7669 % ||T1||/||T2|| : 5.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.701664 | | 3 1 | 2 1 | 2 | | -0.613137 | | 3 1 | 4 1 | 4 | | 0.255370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1541 % Double Excitation Contribution (+/-): 0.0000 % / 3.8459 % ||T1||/||T2|| : 5.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.279942 | | 3 1 | 3 1 | 3 | | 0.928201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039222 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= 0.204534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091058 2.477820 2 0.204534 5.565641 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.117644283308399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.0000 % / 2.0087 % ||T1||/||T2|| : 6.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.665902 | | 3 1 | 2 1 | 2 | | 0.647385 | | 3 1 | 3 1 | 3 | | -0.233156 | | 3 1 | 4 1 | 4 | | -0.231512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2331 % Double Excitation Contribution (+/-): 0.0000 % / 3.7669 % ||T1||/||T2|| : 5.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.701664 | | 3 1 | 2 1 | 2 | | -0.613137 | | 3 1 | 4 1 | 4 | | 0.255370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038817 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091058 2.477820 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.231119611374057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.0000 % / 2.0087 % ||T1||/||T2|| : 6.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.665902 | | 3 1 | 2 1 | 2 | | 0.647385 | | 3 1 | 3 1 | 3 | | -0.233156 | | 3 1 | 4 1 | 4 | | -0.231512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.501276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2835473761 7.7157165937 2 0.3661568242 9.9636340257 3 0.5012756965 13.6404055714 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.038630445101289 @@ 4 2 -6.956020996988301 @@ 4 3 -6.820902124780385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9551 % Double Excitation Contribution : 20.0449 % ||T1||/||T2|| : 1.9972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.888251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.178835 Printed all double excitations greater than 0.089543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1775 % Double Excitation Contribution : 93.8225 % ||T1||/||T2|| : 0.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.230326 | | 4 1 | 2 1 | 2 | | 0.056499 | | 4 1 | 3 1 | 3 | | -0.073779 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7696 Printed all single excitations greater than 0.049709 Printed all double excitations greater than 0.193724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1014 % Double Excitation Contribution : 98.8986 % ||T1||/||T2|| : 0.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.029055 | | 4 1 | 2 1 | 2 | | 0.070813 | | 4 1 | 3 1 | 3 | | -0.071520 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.486417 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.203464 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.203490 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.522195 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.266840 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.266839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8634 Printed all single excitations greater than 0.020989 Printed all double excitations greater than 0.198896 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= 0.501276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283547 7.715717 2 0.366157 9.963634 3 0.501276 13.640406 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.820902124780385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9551 % Double Excitation Contribution : 20.0449 % ||T1||/||T2|| : 1.9972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.888251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.178835 Printed all double excitations greater than 0.089543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1775 % Double Excitation Contribution : 93.8225 % ||T1||/||T2|| : 0.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.230326 | | 4 1 | 2 1 | 2 | | 0.056499 | | 4 1 | 3 1 | 3 | | -0.073779 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7696 Printed all single excitations greater than 0.049709 Printed all double excitations greater than 0.193724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1014 % Double Excitation Contribution : 98.8986 % ||T1||/||T2|| : 0.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.029055 | | 4 1 | 2 1 | 2 | | 0.070813 | | 4 1 | 3 1 | 3 | | -0.071520 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.486417 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.203464 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.203490 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.522195 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.266840 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.266839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8634 Printed all single excitations greater than 0.020989 Printed all double excitations greater than 0.198896 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= 0.366157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283547 7.715717 2 0.366157 9.963634 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -6.956020996988301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9551 % Double Excitation Contribution : 20.0449 % ||T1||/||T2|| : 1.9972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.888251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.178835 Printed all double excitations greater than 0.089543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1775 % Double Excitation Contribution : 93.8225 % ||T1||/||T2|| : 0.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.230326 | | 4 1 | 2 1 | 2 | | 0.056499 | | 4 1 | 3 1 | 3 | | -0.073779 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7696 Printed all single excitations greater than 0.049709 Printed all double excitations greater than 0.193724 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283547 7.715717 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.038630445101289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9551 % Double Excitation Contribution : 20.0449 % ||T1||/||T2|| : 1.9972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.888251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.178835 Printed all double excitations greater than 0.089543 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.482685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2883184076 7.8455429646 2 0.3495949663 9.5129629471 3 0.4826854682 13.1345397285 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.033859413615756 @@ 4 2 -6.972582854891348 @@ 4 3 -6.839492353008264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2315 % Double Excitation Contribution (+/-): 0.0000 % / 3.7685 % ||T1||/||T2|| : 5.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.313332 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8764 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 : 13.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3838 % Double Excitation Contribution (+/-): 0.0000 % / 99.6162 % ||T1||/||T2|| : 0.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.027782 | | 4 1 | 2 1 | 2 | | 0.048753 | | 4 1 | 3 1 | 3 | | -0.026103 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.520946 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.209993 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370413 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.520946 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.209993 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.012391 Printed all double excitations greater than 0.199616 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= 0.482685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288318 7.845543 2 0.349595 9.512963 3 0.482685 13.134540 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.839492353008265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2315 % Double Excitation Contribution (+/-): 0.0000 % / 3.7685 % ||T1||/||T2|| : 5.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.313332 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8764 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 : 13.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3838 % Double Excitation Contribution (+/-): 0.0000 % / 99.6162 % ||T1||/||T2|| : 0.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.027782 | | 4 1 | 2 1 | 2 | | 0.048753 | | 4 1 | 3 1 | 3 | | -0.026103 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.520946 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.209993 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370413 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.520946 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.209993 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.012391 Printed all double excitations greater than 0.199616 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= 0.349595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288318 7.845543 2 0.349595 9.512963 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -6.972582854891348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2315 % Double Excitation Contribution (+/-): 0.0000 % / 3.7685 % ||T1||/||T2|| : 5.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.313332 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8764 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= 0.288318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288318 7.845543 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.033859413615756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2315 % Double Excitation Contribution (+/-): 0.0000 % / 3.7685 % ||T1||/||T2|| : 5.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038825 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.2808829878 Total MP2 energy: -7.3097997273 Total CC2 energy: -7.3098805737 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0731637 | 1.99088 | 16057.568 | 97.18 | | ^1A1 | 2 | 0.2050025 | 5.57840 | 44992.838 | 96.14 | | ^1A1 | 3 | 0.2113633 | 5.75149 | 46388.874 | 94.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0437921 | 1.19164 | 9611.264 | 99.68 | | ^3A1 | 2 | 0.1815192 | 4.93939 | 39838.856 | 99.16 | | ^3A1 | 3 | 0.2078939 | 5.65708 | 45627.439 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1314796 | 3.57774 | 28856.431 | 95.37 | | ^1B1 | 2 | 0.2206218 | 6.00342 | 48420.877 | 95.12 | | ^1B1 | 3 | 0.3075139 | 8.36788 | 67491.505 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0906467 | 2.46662 | 19894.659 | 99.63 | | ^3B1 | 2 | 0.2111021 | 5.74438 | 46331.563 | 98.80 | | ^3B1 | 3 | 0.2888739 | 7.86066 | 63400.502 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1314796 | 3.57774 | 28856.431 | 95.37 | | ^1B2 | 2 | 0.2206218 | 6.00342 | 48420.877 | 95.12 | | ^1B2 | 3 | 0.3075139 | 8.36788 | 67491.505 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0906467 | 2.46662 | 19894.659 | 99.63 | | ^3B2 | 2 | 0.2111021 | 5.74438 | 46331.563 | 98.80 | | ^3B2 | 3 | 0.2888739 | 7.86066 | 63400.502 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2982545 | 8.11592 | 65459.294 | 94.57 | | ^1A2 | 2 | 0.6149168 | 16.73274 | 134958.627 | 0.19 | | ^1A2 | 3 | 0.6883998 | 18.73231 | 151086.298 | 25.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2983304 | 8.11798 | 65475.948 | 99.21 | | ^3A2 | 2 | 0.6143215 | 16.71654 | 134827.986 | 0.00 | | ^3A2 | 3 | 0.6935028 | 18.87117 | 152206.277 | 20.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2367169081 2 ^1A1 -7.1048781177 3 ^1A1 -7.0985173086 1 ^3A1 -7.2660884332 2 ^3A1 -7.1283613889 3 ^3A1 -7.1019866624 1 ^1B1 -7.1784009995 2 ^1B1 -7.0892588233 3 ^1B1 -7.0023666487 1 ^3B1 -7.2192338371 2 ^3B1 -7.0987784391 3 ^3B1 -7.0210066275 1 ^1B2 -7.1784009995 2 ^1B2 -7.0892588233 3 ^1B2 -7.0023666487 1 ^3B2 -7.2192338371 2 ^3B2 -7.0987784391 3 ^3B2 -7.0210066275 1 ^1A2 -7.0116260807 2 ^1A2 -6.6949638189 3 ^1A2 -6.6214807419 1 ^3A2 -7.0115502023 2 ^3A2 -6.6955590646 3 ^3A2 -6.6163777436 Total SCF energy: -7.2808829878 Total RSTAR energy: -7.3098805737 Total CCSD energy: -7.3221778176 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0661147 | 1.79907 | 14510.507 | 88.06 | | ^1A1 | 2 | 0.1984673 | 5.40057 | 43558.528 | 87.58 | | ^1A1 | 3 | 0.2017643 | 5.49029 | 44282.155 | 86.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0475766 | 1.29462 | 10441.852 | 99.06 | | ^3A1 | 2 | 0.1764813 | 4.80230 | 38733.169 | 96.65 | | ^3A1 | 3 | 0.2010284 | 5.47026 | 44120.631 | 96.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1206837 | 3.28397 | 26487.010 | 84.32 | | ^1B1 | 2 | 0.2136630 | 5.81407 | 46893.616 | 85.80 | | ^1B1 | 3 | 0.2959017 | 8.05190 | 64942.925 | 84.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0910582 | 2.47782 | 19984.966 | 97.99 | | ^3B1 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 | | ^3B1 | 3 | 0.2804329 | 7.63097 | 61547.912 | 96.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1206837 | 3.28397 | 26487.010 | 84.32 | | ^1B2 | 2 | 0.2136630 | 5.81407 | 46893.616 | 85.80 | | ^1B2 | 3 | 0.2959017 | 8.05190 | 64942.925 | 84.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0910582 | 2.47782 | 19984.966 | 97.99 | | ^3B2 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 | | ^3B2 | 3 | 0.2804329 | 7.63097 | 61547.912 | 96.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2835474 | 7.71572 | 62231.455 | 79.96 | | ^1A2 | 2 | 0.3661568 | 9.96363 | 80362.132 | 6.18 | | ^1A2 | 3 | 0.5012757 | 13.64041 | 110017.297 | 1.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2883184 | 7.84554 | 63278.575 | 96.23 | | ^3A2 | 2 | 0.3495950 | 9.51296 | 76727.225 | 0.00 | | ^3A2 | 3 | 0.4826855 | 13.13454 | 105937.213 | 0.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2560630804 2 ^1A1 -7.1237105578 3 ^1A1 -7.1204134719 1 ^3A1 -7.2746012366 2 ^3A1 -7.1456965132 3 ^3A1 -7.1211494274 1 ^1B1 -7.2014941201 2 ^1B1 -7.1085147779 3 ^1B1 -7.0262760750 1 ^3B1 -7.2311196114 2 ^3B1 -7.1176442835 3 ^3B1 -7.0417448951 1 ^1B2 -7.2014941201 2 ^1B2 -7.1085147779 3 ^1B2 -7.0262760750 1 ^3B2 -7.2311196114 2 ^3B2 -7.1176442835 3 ^3B2 -7.0417448951 1 ^1A2 -7.0386304448 2 ^1A2 -6.9560209970 3 ^1A2 -6.8209021248 1 ^3A2 -7.0338594140 2 ^3A2 -6.9725828549 3 ^3A2 -6.8394923530 Total SCF energy: -7.2808829878 Total RSTAR energy: -7.3221778176 Total CC3 energy: -7.3221778212 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0661147 | 1.79907 | 14510.508 | 88.06 | | ^1A1 | 2 | 0.1984673 | 5.40057 | 43558.529 | 87.58 | | ^1A1 | 3 | 0.2017643 | 5.49029 | 44282.156 | 86.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0475766 | 1.29462 | 10441.853 | 99.06 | | ^3A1 | 2 | 0.1764813 | 4.80230 | 38733.170 | 96.65 | | ^3A1 | 3 | 0.2010284 | 5.47026 | 44120.632 | 96.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1206837 | 3.28397 | 26487.011 | 84.32 | | ^1B1 | 2 | 0.2136630 | 5.81407 | 46893.617 | 85.80 | | ^1B1 | 3 | 0.2959017 | 8.05190 | 64942.926 | 84.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0910582 | 2.47782 | 19984.967 | 97.99 | | ^3B1 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 | | ^3B1 | 3 | 0.2804329 | 7.63097 | 61547.913 | 96.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1206837 | 3.28397 | 26487.011 | 84.32 | | ^1B2 | 2 | 0.2136630 | 5.81407 | 46893.617 | 85.80 | | ^1B2 | 3 | 0.2959017 | 8.05190 | 64942.926 | 84.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0910582 | 2.47782 | 19984.967 | 97.99 | | ^3B2 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 | | ^3B2 | 3 | 0.2804329 | 7.63097 | 61547.913 | 96.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2835474 | 7.71572 | 62231.455 | 79.96 | | ^1A2 | 2 | 0.3661568 | 9.96363 | 80362.133 | 6.18 | | ^1A2 | 3 | 0.5012757 | 13.64041 | 110017.298 | 1.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2883184 | 7.84554 | 63278.576 | 96.23 | | ^3A2 | 2 | 0.3495950 | 9.51296 | 76727.226 | 0.00 | | ^3A2 | 3 | 0.4826855 | 13.13454 | 105937.214 | 0.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2560630805 2 ^1A1 -7.1237105582 3 ^1A1 -7.1204134723 1 ^3A1 -7.2746012366 2 ^3A1 -7.1456965126 3 ^3A1 -7.1211494269 1 ^1B1 -7.2014941203 2 ^1B1 -7.1085147781 3 ^1B1 -7.0262760753 1 ^3B1 -7.2311196114 2 ^3B1 -7.1176442833 3 ^3B1 -7.0417448947 1 ^1B2 -7.2014941203 2 ^1B2 -7.1085147781 3 ^1B2 -7.0262760753 1 ^3B2 -7.2311196114 2 ^3B2 -7.1176442833 3 ^3B2 -7.0417448947 1 ^1A2 -7.0386304451 2 ^1A2 -6.9560209970 3 ^1A2 -6.8209021248 1 ^3A2 -7.0338594136 2 ^3A2 -6.9725828549 3 ^3A2 -6.8394923530 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 286.466 45.704 Date and time (Linux) : Wed Oct 9 17:25:32 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 47 seconds Total wall time used in DALTON: 45.82 seconds Date and time (Linux) : Wed Oct 9 17:25:32 2019 Host name : nazare078.cluster