************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:25:06 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 -0.16328518 Isotope 1 1 : 0.00000000 0.00000000 1.13671482 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 -0.1632851768 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.417044 0.000000 1.000000 0.000000 IC 0.417044 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1211811.11 MHz ( 40.421667 cm-1) @ Nuclear repulsion energy : 2.307692307692 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 0.64685929 1.64415222 5.48430147 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 0.33 seconds Total CPU time used in HERMIT: 0.35 seconds Total wall time used in HERMIT: 0.07 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.584574 -0.495387 -0.153253 -0.070786 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:25:06 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.52973941049 1.32D+00 -7.53D+00 2 0 0 0 Virial theorem: -V/T = 1.825661 @ MULPOP Li 0.42; H -0.42; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.59498908905 2.50D-01 -6.52D-02 2 0 0 0 Virial theorem: -V/T = 1.873334 @ MULPOP Li -0.25; H 0.25; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.60319697424 7.31D-02 -8.21D-03 2 0 0 0 Virial theorem: -V/T = 1.878317 @ MULPOP Li -0.38; H 0.38; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.60532902335 3.11D-02 -2.13D-03 2 0 0 0 Virial theorem: -V/T = 1.879802 @ MULPOP Li -0.35; H 0.35; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.60599925307 7.52D-03 -6.70D-04 2 0 0 0 Virial theorem: -V/T = 1.880375 @ MULPOP Li -0.33; H 0.33; ----------------------------------------------------------------------------- @ 6 -7.60605148054 1.35D-03 -5.22D-05 2 0 0 0 Virial theorem: -V/T = 1.880437 @ MULPOP Li -0.33; H 0.33; ----------------------------------------------------------------------------- @ 7 -7.60605302611 1.41D-04 -1.55D-06 2 0 0 0 Virial theorem: -V/T = 1.880461 @ MULPOP Li -0.33; H 0.33; ----------------------------------------------------------------------------- @ 8 -7.60605303337 1.92D-05 -7.26D-09 2 0 0 0 Virial theorem: -V/T = 1.880460 @ MULPOP Li -0.33; H 0.33; ----------------------------------------------------------------------------- @ 9 -7.60605303346 1.88D-06 -8.67D-11 2 0 0 0 Virial theorem: -V/T = 1.880461 @ MULPOP Li -0.33; H 0.33; ----------------------------------------------------------------------------- @ 10 -7.60605303346 4.77D-07 -1.33D-12 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.606053033457 4.77D-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 -2.55746674 -0.29888142 0.00426303 0.06234851 0.10435986 0.21181329 0.23538243 0.23747591 0.37413872 0.56919703 0.64938799 0.73077263 0.74779232 0.78575691 1.07888953 1.28998486 1.88496803 2.10312932 2.36431554 3.67813279 4.62734683 4.85742536 2 B1 0.03664844 0.12457883 0.23472027 0.36636810 0.70572697 0.75032505 0.76650344 0.92608788 1.77855311 3.68954980 4.63174399 3 B2 0.03664844 0.12457883 0.23472027 0.36636810 0.70572697 0.75032505 0.76650344 0.92608788 1.77855311 3.68954980 4.63174399 4 A2 0.23538243 0.73077263 0.78575691 3.67813279 E(LUMO) : 0.00426303 au (symmetry 1) - E(HOMO) : -0.29888142 au (symmetry 1) ------------------------------------------ gap : 0.30314445 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.201 0.025 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.606053033457 @ Nuclear repulsion: 2.307692307692 @ Electronic energy: -9.913745341150 @ Final gradient norm: 0.000000477422 Date and time (Linux) : Wed Oct 9 17:25:06 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0213 0.0694 -0.0698 0.0289 0.2212 0.0161 -0.0000 2 Li :s 0.1863 1.9282 -0.2087 0.2391 1.8660 0.0877 -0.0000 3 Li :s -0.0600 -0.4422 0.3567 3.7318 -0.1550 1.8014 -0.0000 4 Li :s -0.0944 -0.9063 1.3042 -1.0308 -3.5428 0.4169 0.0000 5 Li :pz 0.0150 1.5844 -0.2381 0.8319 -2.0205 0.1266 0.0000 6 Li :pz -0.0048 -0.6753 0.1078 1.3730 0.4203 -0.1994 -0.0000 7 Li :pz -0.0061 -0.6162 -0.4379 -1.8107 1.1477 0.2665 -0.0000 8 Li :dxx -0.0035 -0.0236 0.0080 0.0973 0.1112 0.3117 0.1252 9 Li :dyy -0.0035 -0.0236 0.0080 0.0973 0.1112 0.3117 -0.1252 10 Li :dzz -0.0020 0.0154 0.0069 0.0773 0.0242 0.0479 -0.0000 11 Li :dxx -0.0048 -0.0365 -0.1211 -0.1730 0.3920 -0.4879 -0.5840 12 Li :dyy -0.0048 -0.0365 -0.1211 -0.1730 0.3920 -0.4879 0.5840 13 Li :dzz -0.0039 -0.0265 -0.0399 0.2202 0.5729 0.7163 -0.0000 14 Li :fxxz 0.0010 -0.0090 0.0050 0.0685 0.0571 0.1935 0.0257 15 Li :fyyz 0.0010 -0.0090 0.0050 0.0685 0.0571 0.1935 -0.0257 16 Li :fzzz 0.0004 -0.0022 0.0060 0.0918 0.0594 0.1709 -0.0000 17 H :s 0.2151 0.9519 -0.1702 0.0668 -0.1054 0.3374 0.0000 18 H :s -0.1073 -0.2460 -0.0253 0.5620 0.8271 0.6518 -0.0000 19 H :s -0.1028 -0.3844 -0.4005 -4.2864 -0.4676 -4.0277 0.0000 20 H :pz -0.0164 -0.0107 0.0076 0.0030 -0.0105 -0.0042 0.0000 21 H :pz 0.0059 -0.0255 0.0293 -0.1063 -0.2079 -0.1673 0.0000 22 H :dxx -0.0023 0.0050 0.0019 -0.0121 -0.0118 0.0108 -0.0061 23 H :dyy -0.0023 0.0050 0.0019 -0.0121 -0.0118 0.0108 0.0061 24 H :dzz 0.0023 0.0106 -0.0051 -0.0102 0.0096 0.0178 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0733 -0.4839 0.1310 -0.1500 0.0000 2 Li :s -0.5827 -1.5100 0.3628 -0.9153 0.0000 3 Li :s 13.2366 2.3382 -22.8773 5.1994 -0.0000 4 Li :s -0.3195 3.1493 0.0174 0.2215 -0.0000 5 Li :pz -0.0814 2.9186 -4.7300 4.2805 0.0000 6 Li :pz 4.6998 -1.3425 -2.3378 -0.6792 -0.0000 7 Li :pz -1.1205 -1.2302 2.4744 -2.0228 -0.0000 8 Li :dxx 0.3523 -0.2761 -0.8943 -0.6592 0.6291 9 Li :dyy 0.3523 -0.2761 -0.8943 -0.6592 -0.6291 10 Li :dzz 0.2376 0.0323 -0.4450 0.3518 -0.0000 11 Li :dxx -0.6859 -0.9619 1.2714 0.0144 -0.4034 12 Li :dyy -0.6859 -0.9619 1.2714 0.0144 0.4034 13 Li :dzz 0.7163 -1.2439 -0.7451 -0.4690 -0.0000 14 Li :fxxz 0.2666 -0.1873 -0.7300 -0.1707 -0.2546 15 Li :fyyz 0.2666 -0.1873 -0.7300 -0.1707 0.2546 16 Li :fzzz 0.3120 -0.1901 -0.7447 -0.2286 -0.0000 17 H :s -0.9042 0.4159 0.5292 0.0971 0.0000 18 H :s 2.0881 -2.1970 -4.0568 -0.2214 -0.0000 19 H :s -14.5854 1.8044 27.9951 -3.0407 0.0000 20 H :pz 0.0319 0.0292 -0.0387 0.0092 -0.0000 21 H :pz -0.2621 0.5032 0.5842 0.3294 0.0000 22 H :dxx -0.0391 0.0354 0.0580 -0.0505 0.0006 23 H :dyy -0.0391 0.0354 0.0580 -0.0505 -0.0006 24 H :dzz -0.0469 -0.0184 0.0721 -0.0773 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.4366 -0.5675 0.5691 -3.4016 2.9034 1.9965 -0.0000 2 Li :px -0.5226 -1.4419 -0.4284 3.9489 -1.5437 -0.9998 0.0000 3 Li :px 0.9723 1.3471 -0.1665 0.5376 -1.1070 -0.7782 0.0000 4 Li :dxz 0.0319 -0.0474 0.4491 0.1313 1.7978 0.2092 -0.0000 5 Li :dxz -0.0984 0.2019 -1.2143 0.0221 -0.9906 0.0422 0.0000 6 Li :fxxx 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 -0.2041 7 Li :fxyy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 0.6124 8 Li :fxzz 0.0193 0.0479 0.0696 -0.1872 0.0504 0.6532 0.0000 9 H :px 0.0040 -0.0075 0.0106 -0.0089 0.0622 0.0379 -0.0000 10 H :px -0.0117 0.0278 -0.2722 -0.0845 -0.5686 -0.4731 0.0000 11 H :dxz -0.0002 -0.0014 0.0144 0.0066 0.0196 -0.0008 0.0000 Orbital 8 9 10 1 Li :px -5.3468 13.5867 3.4835 2 Li :px 1.2689 -7.1559 -1.3757 3 Li :px 2.4888 -5.1968 -1.4627 4 Li :dxz 0.1770 2.0286 0.0060 5 Li :dxz -0.0632 -0.5943 -0.0577 6 Li :fxxx 0.4233 -0.3095 -0.1558 7 Li :fxyy 0.4233 -0.3095 -0.1558 8 Li :fxzz 0.4720 0.1823 -0.2649 9 H :px 0.0114 0.0850 -0.5912 10 H :px -0.1188 -3.2652 0.1668 11 H :dxz -0.0228 0.1130 1.0265 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.4366 -0.5675 0.5691 -3.4016 2.9034 1.9965 -0.0000 2 Li :py -0.5226 -1.4419 -0.4284 3.9489 -1.5437 -0.9998 -0.0000 3 Li :py 0.9723 1.3471 -0.1665 0.5376 -1.1070 -0.7782 0.0000 4 Li :dyz 0.0319 -0.0474 0.4491 0.1313 1.7978 0.2092 -0.0000 5 Li :dyz -0.0984 0.2019 -1.2143 0.0221 -0.9906 0.0422 0.0000 6 Li :fxxy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 0.6124 7 Li :fyyy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 -0.2041 8 Li :fyzz 0.0193 0.0479 0.0696 -0.1872 0.0504 0.6532 0.0000 9 H :py 0.0040 -0.0075 0.0106 -0.0089 0.0622 0.0379 -0.0000 10 H :py -0.0117 0.0278 -0.2722 -0.0845 -0.5686 -0.4731 -0.0000 11 H :dyz -0.0002 -0.0014 0.0144 0.0066 0.0196 -0.0008 0.0000 Orbital 8 9 10 1 Li :py -5.3468 13.5867 3.4835 2 Li :py 1.2689 -7.1559 -1.3757 3 Li :py 2.4888 -5.1968 -1.4627 4 Li :dyz 0.1770 2.0286 0.0060 5 Li :dyz -0.0632 -0.5943 -0.0577 6 Li :fxxy 0.4233 -0.3095 -0.1558 7 Li :fyyy 0.4233 -0.3095 -0.1558 8 Li :fyzz 0.4720 0.1823 -0.2649 9 H :py 0.0114 0.0850 -0.5912 10 H :py -0.1188 -3.2652 0.1668 11 H :dyz -0.0228 0.1130 1.0265 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2505 -1.2582 -0.7434 -0.3811 2 Li :dxy 1.1680 0.8068 0.4175 0.1827 3 Li :fxyz -0.0514 0.5091 -0.8662 -0.2057 4 H :dxy 0.0123 -0.0012 0.0329 1.0662 Total CPU time used in SIRIUS : 0.27 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:06 2019 Host name : nazare076.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 -2.5575 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 : -7.6354414781887110 Iter. 1: Coupled cluster CC2 energy : -7.6354397937369551 Iter. 2: Coupled cluster CC2 energy : -7.6355049888049562 Iter. 3: Coupled cluster CC2 energy : -7.6355082973514845 Iter. 4: Coupled cluster CC2 energy : -7.6355070811978640 Iter. 5: Coupled cluster CC2 energy : -7.6355078500837195 Iter. 6: Coupled cluster CC2 energy : -7.6355078392185556 Iter. 7: Coupled cluster CC2 energy : -7.6355078169811437 Iter. 8: Coupled cluster CC2 energy : -7.6355078172373085 CC2 energy converged to within 0.10D-07 is -7.635507817237 Final 2-norm of the CC vector function: 2.93072317D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6060530335 Total MP2 energy: -7.6354414782 Total CC2 energy: -7.6355078172 +--------------------------------------------+ ! 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 0.1141689859 3.1066961403 2 0.2282473122 6.2109253078 3 0.2405606289 6.5459876988 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.521338831333719 @@ 1 2 -7.407260505013325 @@ 1 3 -7.394947188336715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8758 % Double Excitation Contribution : 3.1242 % ||T1||/||T2|| : 5.5685 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 | | 0.864203 | | 1 1 | 2 1 | 2 | | -0.224696 | | 1 1 | 3 1 | 3 | | 0.377880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067433 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084265 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.067135 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059348 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.036177 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.051051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196851 Printed all double excitations greater than 0.035351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7683 % Double Excitation Contribution : 4.2317 % ||T1||/||T2|| : 4.7572 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 | | 0.919115 | | 1 1 | 3 1 | 3 | | 0.260683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.057375 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.098783 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.051870 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.060798 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.102727 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.048439 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.053385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195723 Printed all double excitations greater than 0.041142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6348 % Double Excitation Contribution : 4.3652 % ||T1||/||T2|| : 4.6806 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 | | -0.436095 | | 1 1 | 3 1 | 3 | | 0.832394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.055100 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.046912 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084529 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.049717 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.077640 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064116 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072023 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.055312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041786 -------------------------- 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 0.0919003767 2.5007364606 2 0.2025352340 5.5112640695 3 0.2405229938 6.5449635943 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.543607440493798 @@ 1 2 -7.432972583197371 @@ 1 3 -7.394984823486909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5711 % Double Excitation Contribution (+/-): 0.0000 % / 0.4289 % ||T1||/||T2|| : 15.2374 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 | | 0.818543 | | 1 1 | 2 1 | 2 | | -0.360963 | | 1 1 | 3 1 | 3 | | 0.311481 | | 1 1 | 6 1 | 6 | | 0.205461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.021949 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025891 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.026019 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.016876 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.025608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199571 Printed all double excitations greater than 0.013097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2255 % Double Excitation Contribution (+/-): 0.0000 % / 0.7745 % ||T1||/||T2|| : 11.3185 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 | | 0.313230 | | 1 1 | 2 1 | 2 | | 0.770612 | | 1 1 | 3 1 | 3 | | 0.369583 | | 1 1 | 6 1 | 6 | | -0.345054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049278 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018609 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022698 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022750 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029116 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.018538 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.024363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9418 % Double Excitation Contribution (+/-): 0.0000 % / 1.0582 % ||T1||/||T2|| : 9.6694 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 | | -0.455347 | | 1 1 | 3 1 | 3 | | 0.836106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040825 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028021 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024994 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031277 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040866 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032326 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035478 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.020704 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020574 ******************************************************************************* -------------------------- 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 0.1620916401 4.4107378967 2 0.2496712447 6.7939001656 3 0.3319707848 9.0333845712 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.473416177110749 @@ 2 2 -7.385836572539894 @@ 2 3 -7.303537032454741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6063 % Double Excitation Contribution : 4.3937 % ||T1||/||T2|| : 4.6647 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 | | 0.779942 | | 2 1 | 2 1 | 2 | | -0.562557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076696 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080597 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068665 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.070255 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.053241 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050902 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044775 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4463 % Double Excitation Contribution : 4.5537 % ||T1||/||T2|| : 4.5782 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 | | 0.579600 | | 2 1 | 2 1 | 2 | | 0.750017 | | 2 1 | 4 1 | 4 | | 0.228340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063770 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079740 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.046308 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.069459 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061818 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065213 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061288 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.062196 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.053568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.195393 Printed all double excitations greater than 0.042679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8358 % Double Excitation Contribution : 4.1642 % ||T1||/||T2|| : 4.7973 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 | | 0.967574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.066116 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.087365 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065870 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099570 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.052601 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.062703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.040813 ******************************************************************************* -------------------------- 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 0.1315577167 3.5798675761 2 0.2390347534 6.5044665156 3 0.3154533097 8.5839212097 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.503950100492904 @@ 2 2 -7.396473063788906 @@ 2 3 -7.320054507569926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5404 % Double Excitation Contribution (+/-): 0.0000 % / 0.4596 % ||T1||/||T2|| : 14.7175 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 | | 0.657446 | | 2 1 | 2 1 | 2 | | -0.654255 | | 2 1 | 3 1 | 3 | | -0.254685 | | 2 1 | 4 1 | 4 | | -0.242815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019841 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025025 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019425 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025125 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014232 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018633 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.015810 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.013818 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.016402 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.014803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.013558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8760 % Double Excitation Contribution (+/-): 0.0000 % / 1.1240 % ||T1||/||T2|| : 9.3791 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 | | 0.739166 | | 2 1 | 2 1 | 2 | | 0.587014 | | 2 1 | 4 1 | 4 | | 0.250104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037776 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044525 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033218 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043274 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022508 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027479 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023080 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027007 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1999 % Double Excitation Contribution (+/-): 0.0000 % / 0.8001 % ||T1||/||T2|| : 11.1350 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 | | -0.328311 | | 2 1 | 3 1 | 3 | | 0.928001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019369 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.019610 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.035086 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036637 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030186 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032899 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.019371 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.027153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017889 ******************************************************************************* -------------------------- 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 0.1620916401 4.4107378967 2 0.2496712447 6.7939001656 3 0.3319707848 9.0333845712 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.473416177110750 @@ 3 2 -7.385836572539891 @@ 3 3 -7.303537032454743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6063 % Double Excitation Contribution : 4.3937 % ||T1||/||T2|| : 4.6647 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 | | 0.779942 | | 3 1 | 2 1 | 2 | | -0.562557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076696 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080597 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068665 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.070255 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.053241 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050902 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044775 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4463 % Double Excitation Contribution : 4.5537 % ||T1||/||T2|| : 4.5782 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 | | 0.579600 | | 3 1 | 2 1 | 2 | | 0.750017 | | 3 1 | 4 1 | 4 | | 0.228340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063770 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079740 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.046308 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.069459 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061818 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065213 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061288 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.062196 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.053568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.195393 Printed all double excitations greater than 0.042679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8358 % Double Excitation Contribution : 4.1642 % ||T1||/||T2|| : 4.7973 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 | | 0.967574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.066116 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.087365 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065870 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099570 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.052601 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.062703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.040813 ******************************************************************************* -------------------------- 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 0.1315577167 3.5798675761 2 0.2390347534 6.5044665156 3 0.3154533097 8.5839212097 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.503950100492903 @@ 3 2 -7.396473063788902 @@ 3 3 -7.320054507569927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5404 % Double Excitation Contribution (+/-): 0.0000 % / 0.4596 % ||T1||/||T2|| : 14.7175 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 | | 0.657446 | | 3 1 | 2 1 | 2 | | -0.654255 | | 3 1 | 3 1 | 3 | | -0.254685 | | 3 1 | 4 1 | 4 | | -0.242815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019841 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025025 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019425 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025125 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014232 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018633 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.015810 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.013818 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.016402 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.014803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.013558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8760 % Double Excitation Contribution (+/-): 0.0000 % / 1.1240 % ||T1||/||T2|| : 9.3791 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 | | 0.739166 | | 3 1 | 2 1 | 2 | | 0.587014 | | 3 1 | 4 1 | 4 | | 0.250104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037776 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044525 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033218 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043274 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022508 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027479 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023080 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027007 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1999 % Double Excitation Contribution (+/-): 0.0000 % / 0.8001 % ||T1||/||T2|| : 11.1350 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 | | -0.328311 | | 3 1 | 3 1 | 3 | | 0.928001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019369 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.019610 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.035086 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036637 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030186 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032899 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.019371 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.027153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017889 ******************************************************************************* -------------------------- 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 0.3251204172 8.8469765874 2 0.6713228229 18.2676232619 3 0.7450611368 20.2741448522 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.310387400021236 @@ 4 2 -6.964184994371578 @@ 4 3 -6.890446680479640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2392 % Double Excitation Contribution : 4.7608 % ||T1||/||T2|| : 4.4727 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 | | 0.972020 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.084971 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091741 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.084498 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084067 | | 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.049988 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.063551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0764 % Double Excitation Contribution : 99.9236 % ||T1||/||T2|| : 0.0276 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 | | 0.026937 | | 4 1 | 3 1 | 3 | | 0.006042 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005527 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9791 % Double Excitation Contribution : 29.0209 % ||T1||/||T2|| : 1.5639 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 | | 0.695191 | | 4 1 | 3 1 | 3 | | 0.467263 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.333073 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.333057 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.137060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.168498 Printed all double excitations greater than 0.107742 ******************************************************************************* -------------------------- 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 0.3255887395 8.8597202843 2 0.6710597320 18.2604641953 3 0.7467758970 20.3208058526 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.309919077760386 @@ 4 2 -6.964448085238259 @@ 4 3 -6.888731920213816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1942 % Double Excitation Contribution (+/-): 0.0000 % / 0.8058 % ||T1||/||T2|| : 11.0954 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 | | 0.990665 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.035078 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040997 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033583 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.040511 | | 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.021202 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.031521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2605 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 : 20.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6463 % Double Excitation Contribution (+/-): 0.0000 % / 2.3537 % ||T1||/||T2|| : 6.4410 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 | | 0.745743 | | 4 1 | 3 1 | 3 | | 0.643071 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.090458 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.090447 | | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.032266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030683 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 : -7.6355078172373085 Iter. 1: Coupled cluster CCSD energy : -7.6417134049657207 Iter. 2: Coupled cluster CCSD energy : -7.6452686675779171 Iter. 3: Coupled cluster CCSD energy : -7.6454087506792625 Iter. 4: Coupled cluster CCSD energy : -7.6455029839863569 Iter. 5: Coupled cluster CCSD energy : -7.6455129193489935 Iter. 6: Coupled cluster CCSD energy : -7.6455181475346325 Iter. 7: Coupled cluster CCSD energy : -7.6455243446897212 Iter. 8: Coupled cluster CCSD energy : -7.6455251291905277 Iter. 9: Coupled cluster CCSD energy : -7.6455248622570133 Iter. 10: Coupled cluster CCSD energy : -7.6455247452078163 Iter. 11: Coupled cluster CCSD energy : -7.6455246981010578 Iter. 12: Coupled cluster CCSD energy : -7.6455247310957368 Iter. 13: Coupled cluster CCSD energy : -7.6455247415304655 Iter. 14: Coupled cluster CCSD energy : -7.6455247413578560 CCSD energy converged to within 0.10D-07 is -7.645524741358 Final 2-norm of the CC vector function: 1.50931268D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6060530335 Total RSTAR energy: -7.6355078172 Total CCSD energy: -7.6455247414 +--------------------------------------------+ ! 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 0.1061871372 2.8894989897 2 0.2193742707 5.9694775666 3 0.2350594838 6.3962939255 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.539337604114985 @@ 1 2 -7.426150470628331 @@ 1 3 -7.410465257570818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6442 % Double Excitation Contribution : 9.3558 % ||T1||/||T2|| : 3.1126 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 | | 0.835360 | | 1 1 | 2 1 | 2 | | -0.225112 | | 1 1 | 3 1 | 3 | | 0.361547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7651 % Double Excitation Contribution : 10.2349 % ||T1||/||T2|| : 2.9615 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 | | 0.870052 | | 1 1 | 3 1 | 3 | | 0.313668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.189489 Printed all double excitations greater than 0.063984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8223 % Double Excitation Contribution : 9.1777 % ||T1||/||T2|| : 3.1458 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 | | -0.430836 | | 1 1 | 2 1 | 2 | | -0.220588 | | 1 1 | 3 1 | 3 | | 0.791547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.065239 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.097304 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.077008 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.109016 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094961 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.116140 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.099562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.190602 Printed all double excitations greater than 0.060589 -------------------------- 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 0.0914743543 2.4891437996 2 0.1984681687 5.4005935915 3 0.2343014602 6.3756670542 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.554050387080475 @@ 1 2 -7.447056572673316 @@ 1 3 -7.411223281167875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8406 % Double Excitation Contribution (+/-): 0.0000 % / 1.1594 % ||T1||/||T2|| : 9.2334 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 | | 0.827403 | | 1 1 | 2 1 | 2 | | -0.340034 | | 1 1 | 3 1 | 3 | | 0.322114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021535 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 : 97.9279 % Double Excitation Contribution (+/-): 0.0000 % / 2.0721 % ||T1||/||T2|| : 6.8747 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 | | 0.256639 | | 1 1 | 2 1 | 2 | | 0.789634 | | 1 1 | 3 1 | 3 | | 0.365595 | | 1 1 | 6 1 | 6 | | -0.341464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4074 % Double Excitation Contribution (+/-): 0.0000 % / 2.5926 % ||T1||/||T2|| : 6.1295 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 | | -0.456173 | | 1 1 | 3 1 | 3 | | 0.822545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048791 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055886 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035572 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048359 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035571 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.056529 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048821 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.061100 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032203 ******************************************************************************* -------------------------- 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 0.1526912567 4.1549404510 2 0.2432170478 6.6182725345 3 0.3211771794 8.7396756268 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.492833484678672 @@ 2 2 -7.402307693543428 @@ 2 3 -7.324347562005675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0764 % Double Excitation Contribution : 10.9236 % ||T1||/||T2|| : 2.8556 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 | | 0.744379 | | 2 1 | 2 1 | 2 | | -0.551875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9052 % Double Excitation Contribution : 10.0948 % ||T1||/||T2|| : 2.9843 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 | | 0.577416 | | 2 1 | 2 1 | 2 | | 0.717009 | | 2 1 | 4 1 | 4 | | 0.217846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189637 Printed all double excitations greater than 0.063545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0810 % Double Excitation Contribution : 10.9190 % ||T1||/||T2|| : 2.8563 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 | | 0.928098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.188765 Printed all double excitations greater than 0.066088 ******************************************************************************* -------------------------- 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 0.1286211748 3.4999602062 2 0.2336931406 6.3591138361 3 0.3077760290 8.3750117749 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.516903566514607 @@ 2 2 -7.411831600759642 @@ 2 3 -7.337748712388449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3191 % Double Excitation Contribution (+/-): 0.0000 % / 1.6809 % ||T1||/||T2|| : 7.6481 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 | | 0.667372 | | 2 1 | 2 1 | 2 | | -0.644377 | | 2 1 | 3 1 | 3 | | -0.245381 | | 2 1 | 4 1 | 4 | | -0.229325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4584 % Double Excitation Contribution (+/-): 0.0000 % / 2.5416 % ||T1||/||T2|| : 6.1923 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 | | 0.714779 | | 2 1 | 2 1 | 2 | | 0.604727 | | 2 1 | 4 1 | 4 | | 0.253760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5306 % Double Excitation Contribution (+/-): 0.0000 % / 2.4694 % ||T1||/||T2|| : 6.2845 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 | | -0.304683 | | 2 1 | 3 1 | 3 | | 0.927322 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031429 ******************************************************************************* -------------------------- 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 0.1526912567 4.1549404510 2 0.2432170478 6.6182725345 3 0.3211771794 8.7396756268 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.492833484678671 @@ 3 2 -7.402307693543428 @@ 3 3 -7.324347562005676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0764 % Double Excitation Contribution : 10.9236 % ||T1||/||T2|| : 2.8556 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 | | 0.744379 | | 3 1 | 2 1 | 2 | | -0.551875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9052 % Double Excitation Contribution : 10.0948 % ||T1||/||T2|| : 2.9843 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 | | 0.577416 | | 3 1 | 2 1 | 2 | | 0.717009 | | 3 1 | 4 1 | 4 | | 0.217846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189637 Printed all double excitations greater than 0.063545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0810 % Double Excitation Contribution : 10.9190 % ||T1||/||T2|| : 2.8563 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 | | 0.928098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.188765 Printed all double excitations greater than 0.066088 ******************************************************************************* -------------------------- 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 0.1286211748 3.4999602062 2 0.2336931406 6.3591138361 3 0.3077760290 8.3750117749 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.516903566514604 @@ 3 2 -7.411831600759642 @@ 3 3 -7.337748712388449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3191 % Double Excitation Contribution (+/-): 0.0000 % / 1.6809 % ||T1||/||T2|| : 7.6481 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 | | 0.667372 | | 3 1 | 2 1 | 2 | | -0.644377 | | 3 1 | 3 1 | 3 | | -0.245381 | | 3 1 | 4 1 | 4 | | -0.229325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4584 % Double Excitation Contribution (+/-): 0.0000 % / 2.5416 % ||T1||/||T2|| : 6.1923 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 | | 0.714779 | | 3 1 | 2 1 | 2 | | 0.604727 | | 3 1 | 4 1 | 4 | | 0.253760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5306 % Double Excitation Contribution (+/-): 0.0000 % / 2.4694 % ||T1||/||T2|| : 6.2845 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 | | -0.304683 | | 3 1 | 3 1 | 3 | | 0.927322 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031429 ******************************************************************************* -------------------------- 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 0.3153703928 8.5816649259 2 0.4853595831 13.2073060966 3 0.6213438671 16.9076266935 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.330154348594282 @@ 4 2 -7.160165158226299 @@ 4 3 -7.024180874283808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5960 % Double Excitation Contribution : 11.4040 % ||T1||/||T2|| : 2.7873 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 | | 0.936587 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.188251 Printed all double excitations greater than 0.067540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5186 % Double Excitation Contribution : 97.4814 % ||T1||/||T2|| : 0.1607 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 | | -0.090964 | | 4 1 | 2 1 | 2 | | -0.065175 | | 4 1 | 3 1 | 3 | | -0.112157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8439 Printed all single excitations greater than 0.031740 Printed all double excitations greater than 0.197465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6666 % Double Excitation Contribution : 97.3334 % ||T1||/||T2|| : 0.1655 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 | | 0.033117 | | 4 1 | 2 1 | 2 | | 0.097043 | | 4 1 | 3 1 | 3 | | 0.126899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.462152 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.246202 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.246231 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.453457 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.253564 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.253562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8341 Printed all single excitations greater than 0.032659 Printed all double excitations greater than 0.197315 ******************************************************************************* -------------------------- 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 0.3162018137 8.6042890410 2 0.4743821531 12.9085950305 3 0.6042475102 16.4424111578 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.329322927639641 @@ 4 2 -7.171142588252383 @@ 4 3 -7.041277231163154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3938 % Double Excitation Contribution (+/-): 0.0000 % / 2.6062 % ||T1||/||T2|| : 6.1132 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 | | 0.981847 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9086 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 | -0.273862 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 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 : 16.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4400 % Double Excitation Contribution (+/-): 0.0000 % / 99.5600 % ||T1||/||T2|| : 0.0665 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 | | 0.020499 | | 4 1 | 2 1 | 2 | | -0.053695 | | 4 1 | 3 1 | 3 | | -0.033012 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.504288 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.233503 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.374024 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.504288 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.233503 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.374024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.013266 Printed all double excitations greater than 0.199560 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 : -7.6455247413578560 Iter. 1: Coupled cluster CC3 energy : -7.6455247416266996 CC3 energy converged to within 0.10D-07 is -7.645524741627 Final 2-norm of the CC vector function: 5.65378263D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6060530335 Total RSTAR energy: -7.6455247414 Total CC3 energy: -7.6455247416 +--------------------------------------------+ ! 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= 0.235059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1061871409 2.8894990891 2 0.2193742738 5.9694776507 3 0.2350594859 6.3962939842 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.539337600729461 @@ 1 2 -7.426150467805574 @@ 1 3 -7.410465255683183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6442 % Double Excitation Contribution : 9.3558 % ||T1||/||T2|| : 3.1126 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 | | 0.835360 | | 1 1 | 2 1 | 2 | | -0.225112 | | 1 1 | 3 1 | 3 | | 0.361547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7651 % Double Excitation Contribution : 10.2349 % ||T1||/||T2|| : 2.9615 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 | | 0.870052 | | 1 1 | 3 1 | 3 | | 0.313668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.189489 Printed all double excitations greater than 0.063984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8223 % Double Excitation Contribution : 9.1777 % ||T1||/||T2|| : 3.1458 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 | | -0.430836 | | 1 1 | 2 1 | 2 | | -0.220588 | | 1 1 | 3 1 | 3 | | 0.791547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.065239 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.097304 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.077008 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.109016 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094961 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.116140 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.099562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.190602 Printed all double excitations greater than 0.060589 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= 0.235059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106187 2.889499 2 0.219374 5.969478 3 0.235059 6.396294 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 -7.410465255683180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6442 % Double Excitation Contribution : 9.3558 % ||T1||/||T2|| : 3.1126 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 | | 0.835360 | | 1 1 | 2 1 | 2 | | -0.225112 | | 1 1 | 3 1 | 3 | | 0.361547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7651 % Double Excitation Contribution : 10.2349 % ||T1||/||T2|| : 2.9615 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 | | 0.870052 | | 1 1 | 3 1 | 3 | | 0.313668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.189489 Printed all double excitations greater than 0.063984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8223 % Double Excitation Contribution : 9.1777 % ||T1||/||T2|| : 3.1458 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 | | -0.430836 | | 1 1 | 2 1 | 2 | | -0.220588 | | 1 1 | 3 1 | 3 | | 0.791547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.065239 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.097304 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.077008 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.109016 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094961 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.116140 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.099562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.190602 Printed all double excitations greater than 0.060589 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= 0.219374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106187 2.889499 2 0.219374 5.969478 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 -7.426150467805580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6442 % Double Excitation Contribution : 9.3558 % ||T1||/||T2|| : 3.1126 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 | | 0.835360 | | 1 1 | 2 1 | 2 | | -0.225112 | | 1 1 | 3 1 | 3 | | 0.361547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7651 % Double Excitation Contribution : 10.2349 % ||T1||/||T2|| : 2.9615 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 | | 0.870052 | | 1 1 | 3 1 | 3 | | 0.313668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.189489 Printed all double excitations greater than 0.063984 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106187 2.889499 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 -7.539337600729456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6442 % Double Excitation Contribution : 9.3558 % ||T1||/||T2|| : 3.1126 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 | | 0.835360 | | 1 1 | 2 1 | 2 | | -0.225112 | | 1 1 | 3 1 | 3 | | 0.361547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061174 -------------------------- 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= 0.234301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0914743549 2.4891438161 2 0.1984681716 5.4005936697 3 0.2343014639 6.3756671547 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.554050386743654 @@ 1 2 -7.447056570067812 @@ 1 3 -7.411223277741494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8406 % Double Excitation Contribution (+/-): 0.0000 % / 1.1594 % ||T1||/||T2|| : 9.2334 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 | | 0.827403 | | 1 1 | 2 1 | 2 | | -0.340034 | | 1 1 | 3 1 | 3 | | 0.322114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021535 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 : 97.9279 % Double Excitation Contribution (+/-): 0.0000 % / 2.0721 % ||T1||/||T2|| : 6.8747 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 | | 0.256639 | | 1 1 | 2 1 | 2 | | 0.789634 | | 1 1 | 3 1 | 3 | | 0.365595 | | 1 1 | 6 1 | 6 | | -0.341464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4074 % Double Excitation Contribution (+/-): 0.0000 % / 2.5926 % ||T1||/||T2|| : 6.1295 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 | | -0.456173 | | 1 1 | 3 1 | 3 | | 0.822545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048791 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055886 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035572 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048359 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035571 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.056529 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048821 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.061100 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032203 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= 0.234301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091474 2.489144 2 0.198468 5.400594 3 0.234301 6.375667 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 -7.411223277741495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8406 % Double Excitation Contribution (+/-): 0.0000 % / 1.1594 % ||T1||/||T2|| : 9.2334 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 | | 0.827403 | | 1 1 | 2 1 | 2 | | -0.340034 | | 1 1 | 3 1 | 3 | | 0.322114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021535 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 : 97.9279 % Double Excitation Contribution (+/-): 0.0000 % / 2.0721 % ||T1||/||T2|| : 6.8747 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 | | 0.256639 | | 1 1 | 2 1 | 2 | | 0.789634 | | 1 1 | 3 1 | 3 | | 0.365595 | | 1 1 | 6 1 | 6 | | -0.341464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4074 % Double Excitation Contribution (+/-): 0.0000 % / 2.5926 % ||T1||/||T2|| : 6.1295 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 | | -0.456173 | | 1 1 | 3 1 | 3 | | 0.822545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048791 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055886 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035572 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048359 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035571 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.056529 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048821 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.061100 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032203 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= 0.198468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091474 2.489144 2 0.198468 5.400594 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 -7.447056570067813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8406 % Double Excitation Contribution (+/-): 0.0000 % / 1.1594 % ||T1||/||T2|| : 9.2334 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 | | 0.827403 | | 1 1 | 2 1 | 2 | | -0.340034 | | 1 1 | 3 1 | 3 | | 0.322114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021535 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 : 97.9279 % Double Excitation Contribution (+/-): 0.0000 % / 2.0721 % ||T1||/||T2|| : 6.8747 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 | | 0.256639 | | 1 1 | 2 1 | 2 | | 0.789634 | | 1 1 | 3 1 | 3 | | 0.365595 | | 1 1 | 6 1 | 6 | | -0.341464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028789 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091474 2.489144 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 -7.554050386743653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8406 % Double Excitation Contribution (+/-): 0.0000 % / 1.1594 % ||T1||/||T2|| : 9.2334 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 | | 0.827403 | | 1 1 | 2 1 | 2 | | -0.340034 | | 1 1 | 3 1 | 3 | | 0.322114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021535 ******************************************************************************* -------------------------- 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= 0.321177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526912585 4.1549405000 2 0.2432170495 6.6182725812 3 0.3211771811 8.7396756747 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.492833483145514 @@ 2 2 -7.402307692097253 @@ 2 3 -7.324347560516657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0764 % Double Excitation Contribution : 10.9236 % ||T1||/||T2|| : 2.8556 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 | | 0.744379 | | 2 1 | 2 1 | 2 | | -0.551875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9052 % Double Excitation Contribution : 10.0948 % ||T1||/||T2|| : 2.9843 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 | | 0.577416 | | 2 1 | 2 1 | 2 | | 0.717009 | | 2 1 | 4 1 | 4 | | 0.217846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189637 Printed all double excitations greater than 0.063545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0810 % Double Excitation Contribution : 10.9190 % ||T1||/||T2|| : 2.8563 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 | | 0.928098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.188765 Printed all double excitations greater than 0.066088 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= 0.321177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152691 4.154941 2 0.243217 6.618273 3 0.321177 8.739676 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 -7.324347560516656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0764 % Double Excitation Contribution : 10.9236 % ||T1||/||T2|| : 2.8556 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 | | 0.744379 | | 2 1 | 2 1 | 2 | | -0.551875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9052 % Double Excitation Contribution : 10.0948 % ||T1||/||T2|| : 2.9843 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 | | 0.577416 | | 2 1 | 2 1 | 2 | | 0.717009 | | 2 1 | 4 1 | 4 | | 0.217846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189637 Printed all double excitations greater than 0.063545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0810 % Double Excitation Contribution : 10.9190 % ||T1||/||T2|| : 2.8563 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 | | 0.928098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.188765 Printed all double excitations greater than 0.066088 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= 0.243217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152691 4.154941 2 0.243217 6.618273 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 -7.402307692097253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0764 % Double Excitation Contribution : 10.9236 % ||T1||/||T2|| : 2.8556 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 | | 0.744379 | | 2 1 | 2 1 | 2 | | -0.551875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9052 % Double Excitation Contribution : 10.0948 % ||T1||/||T2|| : 2.9843 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 | | 0.577416 | | 2 1 | 2 1 | 2 | | 0.717009 | | 2 1 | 4 1 | 4 | | 0.217846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189637 Printed all double excitations greater than 0.063545 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152691 4.154941 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 -7.492833483145515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0764 % Double Excitation Contribution : 10.9236 % ||T1||/||T2|| : 2.8556 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 | | 0.744379 | | 2 1 | 2 1 | 2 | | -0.551875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066102 ******************************************************************************* -------------------------- 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= 0.307776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1286211773 3.4999602734 2 0.2336931443 6.3591139375 3 0.3077760325 8.3750118716 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.516903564312467 @@ 2 2 -7.411831597300757 @@ 2 3 -7.337748709103344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3191 % Double Excitation Contribution (+/-): 0.0000 % / 1.6809 % ||T1||/||T2|| : 7.6481 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 | | 0.667372 | | 2 1 | 2 1 | 2 | | -0.644377 | | 2 1 | 3 1 | 3 | | -0.245381 | | 2 1 | 4 1 | 4 | | -0.229325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4584 % Double Excitation Contribution (+/-): 0.0000 % / 2.5416 % ||T1||/||T2|| : 6.1923 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 | | 0.714779 | | 2 1 | 2 1 | 2 | | 0.604727 | | 2 1 | 4 1 | 4 | | 0.253760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5306 % Double Excitation Contribution (+/-): 0.0000 % / 2.4694 % ||T1||/||T2|| : 6.2845 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 | | -0.304683 | | 2 1 | 3 1 | 3 | | 0.927322 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031429 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= 0.307776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128621 3.499960 2 0.233693 6.359114 3 0.307776 8.375012 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 -7.337748709103344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3191 % Double Excitation Contribution (+/-): 0.0000 % / 1.6809 % ||T1||/||T2|| : 7.6481 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 | | 0.667372 | | 2 1 | 2 1 | 2 | | -0.644377 | | 2 1 | 3 1 | 3 | | -0.245381 | | 2 1 | 4 1 | 4 | | -0.229325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4584 % Double Excitation Contribution (+/-): 0.0000 % / 2.5416 % ||T1||/||T2|| : 6.1923 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 | | 0.714779 | | 2 1 | 2 1 | 2 | | 0.604727 | | 2 1 | 4 1 | 4 | | 0.253760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5306 % Double Excitation Contribution (+/-): 0.0000 % / 2.4694 % ||T1||/||T2|| : 6.2845 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 | | -0.304683 | | 2 1 | 3 1 | 3 | | 0.927322 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031429 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= 0.233693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128621 3.499960 2 0.233693 6.359114 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 -7.411831597300757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3191 % Double Excitation Contribution (+/-): 0.0000 % / 1.6809 % ||T1||/||T2|| : 7.6481 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 | | 0.667372 | | 2 1 | 2 1 | 2 | | -0.644377 | | 2 1 | 3 1 | 3 | | -0.245381 | | 2 1 | 4 1 | 4 | | -0.229325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4584 % Double Excitation Contribution (+/-): 0.0000 % / 2.5416 % ||T1||/||T2|| : 6.1923 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 | | 0.714779 | | 2 1 | 2 1 | 2 | | 0.604727 | | 2 1 | 4 1 | 4 | | 0.253760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031885 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128621 3.499960 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 -7.516903564312467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3191 % Double Excitation Contribution (+/-): 0.0000 % / 1.6809 % ||T1||/||T2|| : 7.6481 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 | | 0.667372 | | 2 1 | 2 1 | 2 | | -0.644377 | | 2 1 | 3 1 | 3 | | -0.245381 | | 2 1 | 4 1 | 4 | | -0.229325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 ******************************************************************************* -------------------------- 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= 0.321177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526912585 4.1549405000 2 0.2432170495 6.6182725812 3 0.3211771811 8.7396756747 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.492833483145513 @@ 3 2 -7.402307692097252 @@ 3 3 -7.324347560516658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0764 % Double Excitation Contribution : 10.9236 % ||T1||/||T2|| : 2.8556 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 | | 0.744379 | | 3 1 | 2 1 | 2 | | -0.551875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9052 % Double Excitation Contribution : 10.0948 % ||T1||/||T2|| : 2.9843 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 | | 0.577416 | | 3 1 | 2 1 | 2 | | 0.717009 | | 3 1 | 4 1 | 4 | | 0.217846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189637 Printed all double excitations greater than 0.063545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0810 % Double Excitation Contribution : 10.9190 % ||T1||/||T2|| : 2.8563 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 | | 0.928098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.188765 Printed all double excitations greater than 0.066088 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= 0.321177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152691 4.154941 2 0.243217 6.618273 3 0.321177 8.739676 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 -7.324347560516658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0764 % Double Excitation Contribution : 10.9236 % ||T1||/||T2|| : 2.8556 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 | | 0.744379 | | 3 1 | 2 1 | 2 | | -0.551875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9052 % Double Excitation Contribution : 10.0948 % ||T1||/||T2|| : 2.9843 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 | | 0.577416 | | 3 1 | 2 1 | 2 | | 0.717009 | | 3 1 | 4 1 | 4 | | 0.217846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189637 Printed all double excitations greater than 0.063545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0810 % Double Excitation Contribution : 10.9190 % ||T1||/||T2|| : 2.8563 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 | | 0.928098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.188765 Printed all double excitations greater than 0.066088 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= 0.243217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152691 4.154941 2 0.243217 6.618273 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 -7.402307692097253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0764 % Double Excitation Contribution : 10.9236 % ||T1||/||T2|| : 2.8556 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 | | 0.744379 | | 3 1 | 2 1 | 2 | | -0.551875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9052 % Double Excitation Contribution : 10.0948 % ||T1||/||T2|| : 2.9843 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 | | 0.577416 | | 3 1 | 2 1 | 2 | | 0.717009 | | 3 1 | 4 1 | 4 | | 0.217846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189637 Printed all double excitations greater than 0.063545 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152691 4.154941 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 -7.492833483145514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0764 % Double Excitation Contribution : 10.9236 % ||T1||/||T2|| : 2.8556 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 | | 0.744379 | | 3 1 | 2 1 | 2 | | -0.551875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066102 ******************************************************************************* -------------------------- 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= 0.307776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1286211773 3.4999602734 2 0.2336931443 6.3591139375 3 0.3077760325 8.3750118716 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.516903564312465 @@ 3 2 -7.411831597300757 @@ 3 3 -7.337748709103346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3191 % Double Excitation Contribution (+/-): 0.0000 % / 1.6809 % ||T1||/||T2|| : 7.6481 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 | | 0.667372 | | 3 1 | 2 1 | 2 | | -0.644377 | | 3 1 | 3 1 | 3 | | -0.245381 | | 3 1 | 4 1 | 4 | | -0.229325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4584 % Double Excitation Contribution (+/-): 0.0000 % / 2.5416 % ||T1||/||T2|| : 6.1923 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 | | 0.714779 | | 3 1 | 2 1 | 2 | | 0.604727 | | 3 1 | 4 1 | 4 | | 0.253760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5306 % Double Excitation Contribution (+/-): 0.0000 % / 2.4694 % ||T1||/||T2|| : 6.2845 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 | | -0.304683 | | 3 1 | 3 1 | 3 | | 0.927322 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031429 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= 0.307776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128621 3.499960 2 0.233693 6.359114 3 0.307776 8.375012 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 -7.337748709103345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3191 % Double Excitation Contribution (+/-): 0.0000 % / 1.6809 % ||T1||/||T2|| : 7.6481 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 | | 0.667372 | | 3 1 | 2 1 | 2 | | -0.644377 | | 3 1 | 3 1 | 3 | | -0.245381 | | 3 1 | 4 1 | 4 | | -0.229325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4584 % Double Excitation Contribution (+/-): 0.0000 % / 2.5416 % ||T1||/||T2|| : 6.1923 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 | | 0.714779 | | 3 1 | 2 1 | 2 | | 0.604727 | | 3 1 | 4 1 | 4 | | 0.253760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5306 % Double Excitation Contribution (+/-): 0.0000 % / 2.4694 % ||T1||/||T2|| : 6.2845 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 | | -0.304683 | | 3 1 | 3 1 | 3 | | 0.927322 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031429 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= 0.233693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128621 3.499960 2 0.233693 6.359114 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 -7.411831597300756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3191 % Double Excitation Contribution (+/-): 0.0000 % / 1.6809 % ||T1||/||T2|| : 7.6481 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 | | 0.667372 | | 3 1 | 2 1 | 2 | | -0.644377 | | 3 1 | 3 1 | 3 | | -0.245381 | | 3 1 | 4 1 | 4 | | -0.229325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4584 % Double Excitation Contribution (+/-): 0.0000 % / 2.5416 % ||T1||/||T2|| : 6.1923 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 | | 0.714779 | | 3 1 | 2 1 | 2 | | 0.604727 | | 3 1 | 4 1 | 4 | | 0.253760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031885 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128621 3.499960 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 -7.516903564312466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3191 % Double Excitation Contribution (+/-): 0.0000 % / 1.6809 % ||T1||/||T2|| : 7.6481 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 | | 0.667372 | | 3 1 | 2 1 | 2 | | -0.644377 | | 3 1 | 3 1 | 3 | | -0.245381 | | 3 1 | 4 1 | 4 | | -0.229325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 ******************************************************************************* -------------------------- 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= 0.621344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3153703944 8.5816649709 2 0.4853595835 13.2073061058 3 0.6213438673 16.9076267007 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.330154347210495 @@ 4 2 -7.160165158155591 @@ 4 3 -7.024180874285857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5960 % Double Excitation Contribution : 11.4040 % ||T1||/||T2|| : 2.7873 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 | | 0.936587 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.188251 Printed all double excitations greater than 0.067540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5186 % Double Excitation Contribution : 97.4814 % ||T1||/||T2|| : 0.1607 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 | | -0.090964 | | 4 1 | 2 1 | 2 | | -0.065175 | | 4 1 | 3 1 | 3 | | -0.112157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8439 Printed all single excitations greater than 0.031740 Printed all double excitations greater than 0.197465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6666 % Double Excitation Contribution : 97.3334 % ||T1||/||T2|| : 0.1655 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 | | 0.033117 | | 4 1 | 2 1 | 2 | | 0.097043 | | 4 1 | 3 1 | 3 | | 0.126899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.462152 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.246202 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.246231 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.453457 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.253564 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.253562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8341 Printed all single excitations greater than 0.032659 Printed all double excitations greater than 0.197315 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= 0.621344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315370 8.581665 2 0.485360 13.207306 3 0.621344 16.907627 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.024180874285857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5960 % Double Excitation Contribution : 11.4040 % ||T1||/||T2|| : 2.7873 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 | | 0.936587 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.188251 Printed all double excitations greater than 0.067540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5186 % Double Excitation Contribution : 97.4814 % ||T1||/||T2|| : 0.1607 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 | | -0.090964 | | 4 1 | 2 1 | 2 | | -0.065175 | | 4 1 | 3 1 | 3 | | -0.112157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8439 Printed all single excitations greater than 0.031740 Printed all double excitations greater than 0.197465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6666 % Double Excitation Contribution : 97.3334 % ||T1||/||T2|| : 0.1655 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 | | 0.033117 | | 4 1 | 2 1 | 2 | | 0.097043 | | 4 1 | 3 1 | 3 | | 0.126899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.462152 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.246202 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.246231 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.453457 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.253564 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.253562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8341 Printed all single excitations greater than 0.032659 Printed all double excitations greater than 0.197315 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= 0.485360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315370 8.581665 2 0.485360 13.207306 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.160165158155591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5960 % Double Excitation Contribution : 11.4040 % ||T1||/||T2|| : 2.7873 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 | | 0.936587 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.188251 Printed all double excitations greater than 0.067540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5186 % Double Excitation Contribution : 97.4814 % ||T1||/||T2|| : 0.1607 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 | | -0.090964 | | 4 1 | 2 1 | 2 | | -0.065175 | | 4 1 | 3 1 | 3 | | -0.112157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8439 Printed all single excitations greater than 0.031740 Printed all double excitations greater than 0.197465 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315370 8.581665 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 -7.330154347210496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5960 % Double Excitation Contribution : 11.4040 % ||T1||/||T2|| : 2.7873 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 | | 0.936587 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.188251 Printed all double excitations greater than 0.067540 ******************************************************************************* -------------------------- 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= 0.604248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3162018173 8.6042891382 2 0.4743821534 12.9085950378 3 0.6042475105 16.4424111653 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.329322924334768 @@ 4 2 -7.171142588252398 @@ 4 3 -7.041277231158173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3938 % Double Excitation Contribution (+/-): 0.0000 % / 2.6062 % ||T1||/||T2|| : 6.1132 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 | | 0.981847 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9086 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 | -0.273862 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 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 : 16.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4400 % Double Excitation Contribution (+/-): 0.0000 % / 99.5600 % ||T1||/||T2|| : 0.0665 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 | | 0.020499 | | 4 1 | 2 1 | 2 | | -0.053695 | | 4 1 | 3 1 | 3 | | -0.033012 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.504288 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.233503 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.374024 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.504288 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.233503 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.374024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.013266 Printed all double excitations greater than 0.199560 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= 0.604248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316202 8.604289 2 0.474382 12.908595 3 0.604248 16.442411 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.041277231158174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3938 % Double Excitation Contribution (+/-): 0.0000 % / 2.6062 % ||T1||/||T2|| : 6.1132 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 | | 0.981847 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9086 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 | -0.273862 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 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 : 16.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4400 % Double Excitation Contribution (+/-): 0.0000 % / 99.5600 % ||T1||/||T2|| : 0.0665 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 | | 0.020499 | | 4 1 | 2 1 | 2 | | -0.053695 | | 4 1 | 3 1 | 3 | | -0.033012 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.504288 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.233503 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.374024 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.504288 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.233503 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.374024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.013266 Printed all double excitations greater than 0.199560 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= 0.474382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316202 8.604289 2 0.474382 12.908595 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.171142588252398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3938 % Double Excitation Contribution (+/-): 0.0000 % / 2.6062 % ||T1||/||T2|| : 6.1132 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 | | 0.981847 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9086 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 | -0.273862 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 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= 0.316202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316202 8.604289 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 -7.329322924334769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3938 % Double Excitation Contribution (+/-): 0.0000 % / 2.6062 % ||T1||/||T2|| : 6.1132 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 | | 0.981847 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032287 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.6060530335 Total MP2 energy: -7.6354414782 Total CC2 energy: -7.6355078172 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1141690 | 3.10670 | 25057.196 | 96.88 | | ^1A1 | 2 | 0.2282473 | 6.21093 | 50094.494 | 95.77 | | ^1A1 | 3 | 0.2405606 | 6.54599 | 52796.955 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0919004 | 2.50074 | 20169.801 | 99.57 | | ^3A1 | 2 | 0.2025352 | 5.51126 | 44451.345 | 99.23 | | ^3A1 | 3 | 0.2405230 | 6.54496 | 52788.695 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1620916 | 4.41074 | 35575.003 | 95.61 | | ^1B1 | 2 | 0.2496712 | 6.79390 | 54796.504 | 95.45 | | ^1B1 | 3 | 0.3319708 | 9.03338 | 72859.165 | 95.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1315577 | 3.57987 | 28873.581 | 99.54 | | ^3B1 | 2 | 0.2390348 | 6.50447 | 52462.064 | 98.88 | | ^3B1 | 3 | 0.3154533 | 8.58392 | 69233.998 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1620916 | 4.41074 | 35575.003 | 95.61 | | ^1B2 | 2 | 0.2496712 | 6.79390 | 54796.504 | 95.45 | | ^1B2 | 3 | 0.3319708 | 9.03338 | 72859.165 | 95.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1315577 | 3.57987 | 28873.581 | 99.54 | | ^3B2 | 2 | 0.2390348 | 6.50447 | 52462.064 | 98.88 | | ^3B2 | 3 | 0.3154533 | 8.58392 | 69233.998 | 99.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3251204 | 8.84698 | 71355.683 | 95.24 | | ^1A2 | 2 | 0.6713228 | 18.26762 | 147338.328 | 0.08 | | ^1A2 | 3 | 0.7450611 | 20.27414 | 163522.017 | 70.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3255887 | 8.85972 | 71458.468 | 99.19 | | ^3A2 | 2 | 0.6710597 | 18.26046 | 147280.586 | 0.00 | | ^3A2 | 3 | 0.7467759 | 20.32081 | 163898.363 | 97.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5213388313 2 ^1A1 -7.4072605050 3 ^1A1 -7.3949471883 1 ^3A1 -7.5436074405 2 ^3A1 -7.4329725832 3 ^3A1 -7.3949848235 1 ^1B1 -7.4734161771 2 ^1B1 -7.3858365725 3 ^1B1 -7.3035370325 1 ^3B1 -7.5039501005 2 ^3B1 -7.3964730638 3 ^3B1 -7.3200545076 1 ^1B2 -7.4734161771 2 ^1B2 -7.3858365725 3 ^1B2 -7.3035370325 1 ^3B2 -7.5039501005 2 ^3B2 -7.3964730638 3 ^3B2 -7.3200545076 1 ^1A2 -7.3103874000 2 ^1A2 -6.9641849944 3 ^1A2 -6.8904466805 1 ^3A2 -7.3099190778 2 ^3A2 -6.9644480852 3 ^3A2 -6.8887319202 Total SCF energy: -7.6060530335 Total RSTAR energy: -7.6355078172 Total CCSD energy: -7.6455247414 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1061871 | 2.88950 | 23305.383 | 90.64 | | ^1A1 | 2 | 0.2193743 | 5.96948 | 48147.087 | 89.77 | | ^1A1 | 3 | 0.2350595 | 6.39629 | 51589.593 | 90.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0914744 | 2.48914 | 20076.300 | 98.84 | | ^3A1 | 2 | 0.1984682 | 5.40059 | 43558.728 | 97.93 | | ^3A1 | 3 | 0.2343015 | 6.37567 | 51423.226 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 | | ^1B1 | 2 | 0.2432170 | 6.61827 | 53379.971 | 89.91 | | ^1B1 | 3 | 0.3211772 | 8.73968 | 70490.242 | 89.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 | | ^3B1 | 2 | 0.2336931 | 6.35911 | 51289.715 | 97.46 | | ^3B1 | 3 | 0.3077760 | 8.37501 | 67549.030 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 | | ^1B2 | 2 | 0.2432170 | 6.61827 | 53379.971 | 89.91 | | ^1B2 | 3 | 0.3211772 | 8.73968 | 70490.242 | 89.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 | | ^3B2 | 2 | 0.2336931 | 6.35911 | 51289.715 | 97.46 | | ^3B2 | 3 | 0.3077760 | 8.37501 | 67549.030 | 97.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3153704 | 8.58166 | 69215.800 | 88.60 | | ^1A2 | 2 | 0.4853596 | 13.20731 | 106524.115 | 2.52 | | ^1A2 | 3 | 0.6213439 | 16.90763 | 136369.215 | 2.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3162018 | 8.60429 | 69398.276 | 97.39 | | ^3A2 | 2 | 0.4743822 | 12.90860 | 104114.847 | 0.00 | | ^3A2 | 3 | 0.6042475 | 16.44241 | 132616.998 | 0.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5393376041 2 ^1A1 -7.4261504706 3 ^1A1 -7.4104652576 1 ^3A1 -7.5540503871 2 ^3A1 -7.4470565727 3 ^3A1 -7.4112232812 1 ^1B1 -7.4928334847 2 ^1B1 -7.4023076935 3 ^1B1 -7.3243475620 1 ^3B1 -7.5169035665 2 ^3B1 -7.4118316008 3 ^3B1 -7.3377487124 1 ^1B2 -7.4928334847 2 ^1B2 -7.4023076935 3 ^1B2 -7.3243475620 1 ^3B2 -7.5169035665 2 ^3B2 -7.4118316008 3 ^3B2 -7.3377487124 1 ^1A2 -7.3301543486 2 ^1A2 -7.1601651582 3 ^1A2 -7.0241808743 1 ^3A2 -7.3293229276 2 ^3A2 -7.1711425883 3 ^3A2 -7.0412772312 Total SCF energy: -7.6060530335 Total RSTAR energy: -7.6455247414 Total CC3 energy: -7.6455247416 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1061871 | 2.88950 | 23305.383 | 90.64 | | ^1A1 | 2 | 0.2193743 | 5.96948 | 48147.087 | 89.77 | | ^1A1 | 3 | 0.2350595 | 6.39629 | 51589.594 | 90.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0914744 | 2.48914 | 20076.300 | 98.84 | | ^3A1 | 2 | 0.1984682 | 5.40059 | 43558.728 | 97.93 | | ^3A1 | 3 | 0.2343015 | 6.37567 | 51423.227 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 | | ^1B1 | 2 | 0.2432170 | 6.61827 | 53379.972 | 89.91 | | ^1B1 | 3 | 0.3211772 | 8.73968 | 70490.243 | 89.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 | | ^3B1 | 2 | 0.2336931 | 6.35911 | 51289.716 | 97.46 | | ^3B1 | 3 | 0.3077760 | 8.37501 | 67549.031 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 | | ^1B2 | 2 | 0.2432170 | 6.61827 | 53379.972 | 89.91 | | ^1B2 | 3 | 0.3211772 | 8.73968 | 70490.243 | 89.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 | | ^3B2 | 2 | 0.2336931 | 6.35911 | 51289.716 | 97.46 | | ^3B2 | 3 | 0.3077760 | 8.37501 | 67549.031 | 97.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3153704 | 8.58166 | 69215.800 | 88.60 | | ^1A2 | 2 | 0.4853596 | 13.20731 | 106524.115 | 2.52 | | ^1A2 | 3 | 0.6213439 | 16.90763 | 136369.215 | 2.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3162018 | 8.60429 | 69398.277 | 97.39 | | ^3A2 | 2 | 0.4743822 | 12.90860 | 104114.847 | 0.00 | | ^3A2 | 3 | 0.6042475 | 16.44241 | 132616.998 | 0.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5393376007 2 ^1A1 -7.4261504678 3 ^1A1 -7.4104652557 1 ^3A1 -7.5540503867 2 ^3A1 -7.4470565701 3 ^3A1 -7.4112232777 1 ^1B1 -7.4928334831 2 ^1B1 -7.4023076921 3 ^1B1 -7.3243475605 1 ^3B1 -7.5169035643 2 ^3B1 -7.4118315973 3 ^3B1 -7.3377487091 1 ^1B2 -7.4928334831 2 ^1B2 -7.4023076921 3 ^1B2 -7.3243475605 1 ^3B2 -7.5169035643 2 ^3B2 -7.4118315973 3 ^3B2 -7.3377487091 1 ^1A2 -7.3301543472 2 ^1A2 -7.1601651582 3 ^1A2 -7.0241808743 1 ^3A2 -7.3293229243 2 ^3A2 -7.1711425883 3 ^3A2 -7.0412772312 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 277.444 44.522 Date and time (Linux) : Wed Oct 9 17:25:51 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 38 seconds Total wall time used in DALTON: 44.65 seconds Date and time (Linux) : Wed Oct 9 17:25:51 2019 Host name : nazare076.cluster