************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:24:51 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.15072478 Isotope 1 1 : 0.00000000 0.00000000 1.04927522 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 -0.1507247786 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.355351 0.000000 1.000000 0.000000 IC 0.355351 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1422194.98 MHz ( 47.439318 cm-1) @ Nuclear repulsion energy : 2.500000000000 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 0.59710089 1.51767897 5.06243213 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 0.31 seconds Total CPU time used in HERMIT: 0.33 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 -2.600267 -0.480772 -0.151549 -0.071412 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:24:51 2019 Host name : nazare020.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.42516380405 1.50D+00 -7.43D+00 2 0 0 0 Virial theorem: -V/T = 1.804933 @ MULPOP Li 0.38; H -0.38; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.50551955026 2.78D-01 -8.04D-02 2 0 0 0 Virial theorem: -V/T = 1.859095 @ MULPOP Li -0.31; H 0.31; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.51476181631 7.63D-02 -9.24D-03 2 0 0 0 Virial theorem: -V/T = 1.864899 @ MULPOP Li -0.42; H 0.42; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.51711153427 3.52D-02 -2.35D-03 2 0 0 0 Virial theorem: -V/T = 1.866334 @ MULPOP Li -0.39; H 0.39; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.51802250779 8.96D-03 -9.11D-04 2 0 0 0 Virial theorem: -V/T = 1.866859 @ MULPOP Li -0.36; H 0.36; ----------------------------------------------------------------------------- @ 6 -7.51810342447 2.01D-03 -8.09D-05 2 0 0 0 Virial theorem: -V/T = 1.866889 @ MULPOP Li -0.35; H 0.35; ----------------------------------------------------------------------------- @ 7 -7.51810748301 2.22D-04 -4.06D-06 2 0 0 0 Virial theorem: -V/T = 1.866916 @ MULPOP Li -0.36; H 0.36; ----------------------------------------------------------------------------- @ 8 -7.51810750270 3.42D-05 -1.97D-08 2 0 0 0 Virial theorem: -V/T = 1.866913 @ MULPOP Li -0.36; H 0.36; ----------------------------------------------------------------------------- @ 9 -7.51810750296 3.55D-06 -2.60D-10 2 0 0 0 Virial theorem: -V/T = 1.866914 @ MULPOP Li -0.36; H 0.36; ----------------------------------------------------------------------------- @ 10 -7.51810750297 7.97D-07 -5.05D-12 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.518107502968 7.97D-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 -2.61330669 -0.29070870 0.00258863 0.06195792 0.10178464 0.21187168 0.23467546 0.23521534 0.36805221 0.56888268 0.64844960 0.72705786 0.74463125 0.78404751 1.07239936 1.26807048 1.91752799 2.17153078 2.22028628 3.63999163 4.55937179 4.83293592 2 B1 0.03612293 0.12226715 0.23353323 0.36157044 0.70155025 0.75335388 0.76463574 0.91550248 1.79522582 3.63313416 4.59753903 3 B2 0.03612293 0.12226715 0.23353323 0.36157044 0.70155025 0.75335388 0.76463574 0.91550248 1.79522582 3.63313416 4.59753903 4 A2 0.23467546 0.72705786 0.78404751 3.63999163 E(LUMO) : 0.00258863 au (symmetry 1) - E(HOMO) : -0.29070870 au (symmetry 1) ------------------------------------------ gap : 0.29329733 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.203 0.026 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.518107502968 @ Nuclear repulsion: 2.500000000000 @ Electronic energy: -10.018107502968 @ Final gradient norm: 0.000000796841 Date and time (Linux) : Wed Oct 9 17:24:51 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0437 0.0900 -0.0881 0.0582 -0.3037 -0.0362 -0.0000 2 Li :s 0.3198 2.1070 -0.3332 0.4183 -2.3545 -0.2319 -0.0000 3 Li :s -0.1095 -0.4958 0.5646 4.1579 0.5011 -2.1593 -0.0000 4 Li :s -0.1629 -0.9896 1.3496 -1.0601 3.8812 -0.3073 0.0000 5 Li :pz 0.0365 1.6601 -0.2478 0.8349 2.3492 -0.1824 0.0000 6 Li :pz -0.0175 -0.7097 0.1010 1.4320 -0.6933 0.2266 -0.0000 7 Li :pz -0.0142 -0.6457 -0.4201 -1.8332 -1.2272 -0.2447 -0.0000 8 Li :dxx -0.0089 -0.0280 0.0029 0.1359 -0.1692 -0.3233 0.1242 9 Li :dyy -0.0089 -0.0280 0.0029 0.1359 -0.1692 -0.3233 -0.1242 10 Li :dzz -0.0077 0.0067 0.0008 0.1176 -0.0846 -0.0501 -0.0000 11 Li :dxx -0.0080 -0.0388 -0.1301 -0.2040 -0.4234 0.5039 -0.5833 12 Li :dyy -0.0080 -0.0388 -0.1301 -0.2040 -0.4234 0.5039 0.5833 13 Li :dzz -0.0079 -0.0332 -0.0468 0.1874 -0.6181 -0.6911 -0.0000 14 Li :fxxz 0.0003 -0.0105 0.0063 0.0850 -0.0696 -0.2022 0.0262 15 Li :fyyz 0.0003 -0.0105 0.0063 0.0850 -0.0696 -0.2022 -0.0262 16 Li :fzzz -0.0008 -0.0054 0.0066 0.1085 -0.0755 -0.1721 -0.0000 17 H :s 0.2679 0.9479 -0.1977 0.0710 0.0966 -0.3653 0.0000 18 H :s -0.1430 -0.2517 -0.0338 0.7014 -1.0649 -0.7061 -0.0000 19 H :s -0.1107 -0.3836 -0.4497 -5.0225 0.8346 4.4463 0.0000 20 H :pz -0.0213 -0.0105 0.0103 0.0027 0.0183 0.0075 -0.0000 21 H :pz 0.0101 -0.0199 0.0365 -0.1384 0.2636 0.1329 0.0000 22 H :dxx -0.0033 0.0050 0.0021 -0.0128 0.0135 -0.0120 -0.0066 23 H :dyy -0.0033 0.0050 0.0021 -0.0128 0.0135 -0.0120 0.0066 24 H :dzz 0.0028 0.0099 -0.0059 -0.0089 -0.0127 -0.0175 0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0119 -0.6838 -0.0398 0.1625 -0.0000 2 Li :s 0.2541 -2.6909 -0.6372 0.9473 -0.0000 3 Li :s -14.5824 3.3679 -25.3186 -4.8735 0.0000 4 Li :s 0.4450 3.8709 0.5854 -0.2680 0.0000 5 Li :pz 0.3943 3.7615 -4.2120 -4.2550 0.0000 6 Li :pz -4.9319 -1.9062 -2.8591 0.7542 -0.0000 7 Li :pz 1.0156 -1.5275 2.3297 2.0049 -0.0000 8 Li :dxx -0.4700 -0.4249 -1.1444 0.6477 0.6350 9 Li :dyy -0.4700 -0.4249 -1.1444 0.6477 -0.6350 10 Li :dzz -0.3627 -0.1298 -0.7056 -0.4024 -0.0000 11 Li :dxx 0.7650 -1.0497 1.3840 -0.0270 -0.4078 12 Li :dyy 0.7650 -1.0497 1.3840 -0.0270 0.4078 13 Li :dzz -0.6076 -1.3490 -0.6067 0.5064 -0.0000 14 Li :fxxz -0.3145 -0.2135 -0.7960 0.1940 -0.2479 15 Li :fyyz -0.3145 -0.2135 -0.7960 0.1940 0.2479 16 Li :fzzz -0.3613 -0.2275 -0.8427 0.2306 -0.0000 17 H :s 0.9486 0.3711 0.5632 -0.0912 0.0000 18 H :s -2.5314 -2.7610 -5.0103 0.2961 -0.0000 19 H :s 16.5936 2.6132 32.1584 2.6976 0.0000 20 H :pz -0.0331 0.0522 -0.0396 -0.0201 0.0000 21 H :pz 0.3587 0.6412 0.7897 -0.2297 0.0000 22 H :dxx 0.0408 0.0403 0.0640 0.0523 0.0001 23 H :dyy 0.0408 0.0403 0.0640 0.0523 -0.0001 24 H :dzz 0.0422 -0.0272 0.0641 0.0744 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.4614 -0.6529 0.6702 -3.3553 3.1409 -2.3087 -0.0000 2 Li :px -0.5195 -1.3823 -0.4488 3.9302 -1.6381 1.1320 -0.0000 3 Li :px 0.9508 1.3869 -0.2167 0.5145 -1.2059 0.9063 0.0000 4 Li :dxz 0.0315 -0.0494 0.4529 0.1393 1.7821 -0.3048 -0.0000 5 Li :dxz -0.1003 0.2008 -1.2166 0.0284 -0.9955 0.0216 0.0000 6 Li :fxxx 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 -0.2041 7 Li :fxyy 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 0.6124 8 Li :fxzz 0.0183 0.0480 0.0607 -0.1845 -0.0177 -0.6322 0.0000 9 H :px 0.0041 -0.0086 0.0095 -0.0081 0.0597 -0.0372 -0.0000 10 H :px -0.0113 0.0335 -0.2889 -0.1004 -0.5657 0.4821 -0.0000 11 H :dxz -0.0002 -0.0012 0.0160 0.0063 0.0237 -0.0022 0.0000 Orbital 8 9 10 1 Li :px -5.4097 15.1618 3.6963 2 Li :px 1.2884 -7.9304 -1.4521 3 Li :px 2.5172 -5.8134 -1.5545 4 Li :dxz 0.1812 2.0420 -0.0197 5 Li :dxz -0.0733 -0.6177 -0.0411 6 Li :fxxx 0.4244 -0.3461 -0.1679 7 Li :fxyy 0.4244 -0.3461 -0.1679 8 Li :fxzz 0.4793 0.1049 -0.2761 9 H :px 0.0089 0.0617 -0.6457 10 H :px -0.0836 -3.4184 0.1743 11 H :dxz -0.0241 0.1423 1.0176 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.4614 -0.6529 0.6702 -3.3553 3.1409 -2.3087 -0.0000 2 Li :py -0.5195 -1.3823 -0.4488 3.9302 -1.6381 1.1320 -0.0000 3 Li :py 0.9508 1.3869 -0.2167 0.5145 -1.2059 0.9063 0.0000 4 Li :dyz 0.0315 -0.0494 0.4529 0.1393 1.7821 -0.3048 -0.0000 5 Li :dyz -0.1003 0.2008 -1.2166 0.0284 -0.9955 0.0216 0.0000 6 Li :fxxy 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 0.6124 7 Li :fyyy 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 -0.2041 8 Li :fyzz 0.0183 0.0480 0.0607 -0.1845 -0.0177 -0.6322 0.0000 9 H :py 0.0041 -0.0086 0.0095 -0.0081 0.0597 -0.0372 -0.0000 10 H :py -0.0113 0.0335 -0.2889 -0.1004 -0.5657 0.4821 -0.0000 11 H :dyz -0.0002 -0.0012 0.0160 0.0063 0.0237 -0.0022 0.0000 Orbital 8 9 10 1 Li :py -5.4097 15.1618 3.6963 2 Li :py 1.2884 -7.9304 -1.4521 3 Li :py 2.5172 -5.8134 -1.5545 4 Li :dyz 0.1812 2.0420 -0.0197 5 Li :dyz -0.0733 -0.6177 -0.0411 6 Li :fxxy 0.4244 -0.3461 -0.1679 7 Li :fyyy 0.4244 -0.3461 -0.1679 8 Li :fyzz 0.4793 0.1049 -0.2761 9 H :py 0.0089 0.0617 -0.6457 10 H :py -0.0836 -3.4184 0.1743 11 H :dyz -0.0241 0.1423 1.0176 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2483 -1.2701 -0.7244 -0.4016 2 Li :dxy 1.1666 0.8155 0.4055 0.1950 3 Li :fxyz -0.0524 0.4957 -0.8733 -0.1981 4 H :dxy 0.0131 -0.0001 0.0316 1.0681 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 17:24:51 2019 Host name : nazare020.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 -2.6133 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 : -7.5473724859663669 Iter. 1: Coupled cluster CC2 energy : -7.5473707154750951 Iter. 2: Coupled cluster CC2 energy : -7.5474390969089935 Iter. 3: Coupled cluster CC2 energy : -7.5474430055598081 Iter. 4: Coupled cluster CC2 energy : -7.5474418053728778 Iter. 5: Coupled cluster CC2 energy : -7.5474428105241618 Iter. 6: Coupled cluster CC2 energy : -7.5474427952928123 Iter. 7: Coupled cluster CC2 energy : -7.5474427701213349 Iter. 8: Coupled cluster CC2 energy : -7.5474427704602380 CC2 energy converged to within 0.10D-07 is -7.547442770460 Final 2-norm of the CC vector function: 3.72666195D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5181075030 Total MP2 energy: -7.5473724860 Total CC2 energy: -7.5474427705 +--------------------------------------------+ ! 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 0.1015700998 2.7638630094 2 0.2214835066 6.0268727956 3 0.2304038417 6.2696074608 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.445872670678901 @@ 1 2 -7.325959263812632 @@ 1 3 -7.317038928727542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9763 % Double Excitation Contribution : 3.0237 % ||T1||/||T2|| : 5.6632 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 | | 0.863190 | | 1 1 | 2 1 | 2 | | -0.229394 | | 1 1 | 3 1 | 3 | | -0.377582 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.069520 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082630 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.065724 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.054424 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.037318 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.047595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7988 % Double Excitation Contribution : 4.2012 % ||T1||/||T2|| : 4.7752 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 | | 0.926850 | | 1 1 | 3 1 | 3 | | -0.201569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.056832 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.099868 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.050431 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.062214 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.100965 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.050413 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.051063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195754 Printed all double excitations greater than 0.040994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4532 % Double Excitation Contribution : 4.5468 % ||T1||/||T2|| : 4.5819 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 | | 0.425138 | | 1 1 | 3 1 | 3 | | 0.847826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057468 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051463 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091154 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.046911 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081292 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.064751 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.071819 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.053706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042646 -------------------------- 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 0.0779804619 2.1219563090 2 0.1952790777 5.3138140120 3 0.2303243224 6.2674436300 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.469462308585210 @@ 1 2 -7.352163692740134 @@ 1 3 -7.317118448048385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5957 % Double Excitation Contribution (+/-): 0.0000 % / 0.4043 % ||T1||/||T2|| : 15.6962 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 | | 0.819711 | | 1 1 | 2 1 | 2 | | -0.361422 | | 1 1 | 3 1 | 3 | | -0.308671 | | 1 1 | 6 1 | 6 | | -0.205644 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.021019 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.013533 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025696 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.024263 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.017171 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.024480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199595 Printed all double excitations greater than 0.012716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2110 % Double Excitation Contribution (+/-): 0.0000 % / 0.7890 % ||T1||/||T2|| : 11.2136 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 | | 0.312329 | | 1 1 | 2 1 | 2 | | 0.766281 | | 1 1 | 3 1 | 3 | | -0.374776 | | 1 1 | 6 1 | 6 | | 0.346451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051106 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.018259 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.019185 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.022653 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.022631 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.028172 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.019257 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.023205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9384 % Double Excitation Contribution (+/-): 0.0000 % / 1.0616 % ||T1||/||T2|| : 9.6540 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 | | 0.453820 | | 1 1 | 3 1 | 3 | | 0.835445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041991 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028773 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025085 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.030870 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041257 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.032388 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.034417 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.021588 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.025340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020607 ******************************************************************************* -------------------------- 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 0.1524532184 4.1484631008 2 0.2404341336 6.5425455873 3 0.3240498264 8.8178443281 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.394989552029763 @@ 2 2 -7.307008636835215 @@ 2 3 -7.223392944104853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5684 % Double Excitation Contribution : 4.4316 % ||T1||/||T2|| : 4.6439 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 | | 0.777384 | | 2 1 | 2 1 | 2 | | -0.566240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080680 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080246 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.069229 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.067266 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.051131 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.053351 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044522 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3652 % Double Excitation Contribution : 4.6348 % ||T1||/||T2|| : 4.5361 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 | | 0.582286 | | 2 1 | 2 1 | 2 | | 0.746643 | | 2 1 | 4 1 | 4 | | 0.231532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068381 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081080 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.047323 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068881 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.064443 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.064835 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.060753 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.059597 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.051395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7778 % Double Excitation Contribution : 4.2222 % ||T1||/||T2|| : 4.7628 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 | | 0.968428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.069617 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.087442 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066100 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.097579 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.054642 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.060320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041096 ******************************************************************************* -------------------------- 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 0.1195729711 3.2537460580 2 0.2300498545 6.2599749781 3 0.3070418317 8.3550332512 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.427869799349103 @@ 2 2 -7.317392915963900 @@ 2 3 -7.240400938749112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5635 % Double Excitation Contribution (+/-): 0.0000 % / 0.4365 % ||T1||/||T2|| : 15.1028 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 | | -0.652783 | | 2 1 | 2 1 | 2 | | 0.658376 | | 2 1 | 3 1 | 3 | | 0.252237 | | 2 1 | 4 1 | 4 | | 0.247141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.020142 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024249 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.018908 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023699 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.014545 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017350 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.015368 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.013512 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.015377 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.013812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8526 % Double Excitation Contribution (+/-): 0.0000 % / 1.1474 % ||T1||/||T2|| : 9.2818 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 | | 0.743283 | | 2 1 | 2 1 | 2 | | 0.582930 | | 2 1 | 4 1 | 4 | | 0.250789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040211 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045070 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033668 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042691 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.023667 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.026599 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024188 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.026882 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.022038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1956 % Double Excitation Contribution (+/-): 0.0000 % / 0.8044 % ||T1||/||T2|| : 11.1048 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 | | -0.323392 | | 2 1 | 3 1 | 3 | | 0.929964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019216 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019036 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.036982 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036771 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.030343 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031906 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.020285 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.025926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017938 ******************************************************************************* -------------------------- 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 0.1524532184 4.1484631008 2 0.2404341336 6.5425455873 3 0.3240498264 8.8178443281 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.394989552029760 @@ 3 2 -7.307008636835216 @@ 3 3 -7.223392944104853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5684 % Double Excitation Contribution : 4.4316 % ||T1||/||T2|| : 4.6439 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 | | 0.777384 | | 3 1 | 2 1 | 2 | | -0.566240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080680 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080246 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.069229 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.067266 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.051131 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.053351 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044522 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3652 % Double Excitation Contribution : 4.6348 % ||T1||/||T2|| : 4.5361 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 | | 0.582286 | | 3 1 | 2 1 | 2 | | 0.746643 | | 3 1 | 4 1 | 4 | | 0.231532 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068381 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081080 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.047323 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068881 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.064443 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.064835 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.060753 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.059597 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.051395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7778 % Double Excitation Contribution : 4.2222 % ||T1||/||T2|| : 4.7628 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 | | 0.968428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.069617 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.087442 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066100 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.097579 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.054642 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.060320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041096 ******************************************************************************* -------------------------- 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 0.1195729711 3.2537460580 2 0.2300498545 6.2599749781 3 0.3070418317 8.3550332512 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.427869799349099 @@ 3 2 -7.317392915963900 @@ 3 3 -7.240400938749112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5635 % Double Excitation Contribution (+/-): 0.0000 % / 0.4365 % ||T1||/||T2|| : 15.1028 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 | | -0.652783 | | 3 1 | 2 1 | 2 | | 0.658376 | | 3 1 | 3 1 | 3 | | 0.252237 | | 3 1 | 4 1 | 4 | | 0.247141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.020142 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024249 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.018908 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023699 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.014545 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017350 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.015368 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.013512 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.015377 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.013812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8526 % Double Excitation Contribution (+/-): 0.0000 % / 1.1474 % ||T1||/||T2|| : 9.2818 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 | | 0.743283 | | 3 1 | 2 1 | 2 | | 0.582930 | | 3 1 | 4 1 | 4 | | 0.250789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040211 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045070 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033668 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042691 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.023667 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.026599 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024188 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.026882 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.022038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1956 % Double Excitation Contribution (+/-): 0.0000 % / 0.8044 % ||T1||/||T2|| : 11.1048 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 | | -0.323392 | | 3 1 | 3 1 | 3 | | 0.929964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019216 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019036 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.036982 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036771 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.030343 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031906 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.020285 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.025926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017938 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3165069578 8.6125924337 2 0.6539827334 17.7957754243 3 0.7299339170 19.8625122635 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.230935812664050 @@ 4 2 -6.893460037093212 @@ 4 3 -6.817508853456204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0931 % Double Excitation Contribution : 4.9069 % ||T1||/||T2|| : 4.4022 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 | | 0.971308 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.089499 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.092052 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.085460 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.081381 | | 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.052324 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.061115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0941 % Double Excitation Contribution : 99.9059 % ||T1||/||T2|| : 0.0307 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 | | 0.030012 | | 4 1 | 3 1 | 3 | | 0.006311 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.006134 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2873 % Double Excitation Contribution : 44.7127 % ||T1||/||T2|| : 1.1120 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 | | -0.625435 | | 4 1 | 3 1 | 3 | | -0.391829 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.440247 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.440253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.148711 Printed all double excitations greater than 0.133735 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3169154457 8.6237079555 2 0.6536632662 17.7870822797 3 0.7341056067 19.9760297158 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.230527324742354 @@ 4 2 -6.893779504290285 @@ 4 3 -6.813337163716227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1966 % Double Excitation Contribution (+/-): 0.0000 % / 0.8034 % ||T1||/||T2|| : 11.1119 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 | | 0.990641 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.036785 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040923 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.033607 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.039278 | | 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.022046 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.030218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7871 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 : 19.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2219 % Double Excitation Contribution (+/-): 0.0000 % / 8.7781 % ||T1||/||T2|| : 3.2237 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 | | -0.754309 | | 4 1 | 3 1 | 3 | | -0.580764 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200950 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.200951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.191020 Printed all double excitations greater than 0.059256 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 : -7.5474427704602380 Iter. 1: Coupled cluster CCSD energy : -7.5537948811709175 Iter. 2: Coupled cluster CCSD energy : -7.5576459614938614 Iter. 3: Coupled cluster CCSD energy : -7.5578022264468032 Iter. 4: Coupled cluster CCSD energy : -7.5579245902729140 Iter. 5: Coupled cluster CCSD energy : -7.5579462689246606 Iter. 6: Coupled cluster CCSD energy : -7.5579534637615469 Iter. 7: Coupled cluster CCSD energy : -7.5579617492287117 Iter. 8: Coupled cluster CCSD energy : -7.5579629350684447 Iter. 9: Coupled cluster CCSD energy : -7.5579625774464700 Iter. 10: Coupled cluster CCSD energy : -7.5579624145213806 Iter. 11: Coupled cluster CCSD energy : -7.5579623425661797 Iter. 12: Coupled cluster CCSD energy : -7.5579623885207443 Iter. 13: Coupled cluster CCSD energy : -7.5579624050975385 Iter. 14: Coupled cluster CCSD energy : -7.5579624081453964 CCSD energy converged to within 0.10D-07 is -7.557962408145 Final 2-norm of the CC vector function: 2.32872085D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5181075030 Total RSTAR energy: -7.5474427705 Total CCSD energy: -7.5579624081 +--------------------------------------------+ ! 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 0.0938924754 2.5549442215 2 0.2125105230 5.7827054904 3 0.2247623973 6.1160959499 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.464069932782730 @@ 1 2 -7.345451885129731 @@ 1 3 -7.333200010806750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1982 % Double Excitation Contribution : 9.8018 % ||T1||/||T2|| : 3.0335 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 | | 0.833099 | | 1 1 | 2 1 | 2 | | -0.227869 | | 1 1 | 3 1 | 3 | | -0.358679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116285 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.145502 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117862 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.119037 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.101118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.189945 Printed all double excitations greater than 0.062616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0705 % Double Excitation Contribution : 10.9295 % ||T1||/||T2|| : 2.8547 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 | | 0.868459 | | 1 1 | 3 1 | 3 | | -0.303716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.113217 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.135649 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.104747 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.173502 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.188754 Printed all double excitations greater than 0.066120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1959 % Double Excitation Contribution : 9.8041 % ||T1||/||T2|| : 3.0331 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 | | 0.424277 | | 1 1 | 2 1 | 2 | | 0.209796 | | 1 1 | 3 1 | 3 | | 0.793543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074074 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.107713 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.079750 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.113526 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.098511 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.116531 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.098434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.189943 Printed all double excitations greater than 0.062623 -------------------------- 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 0.0784217098 2.1339632769 2 0.1911478639 5.2013979663 3 0.2240137604 6.0957245023 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.479540698302777 @@ 1 2 -7.366814544216789 @@ 1 3 -7.333948647753352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8743 % Double Excitation Contribution (+/-): 0.0000 % / 1.1257 % ||T1||/||T2|| : 9.3720 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 | | 0.828445 | | 1 1 | 2 1 | 2 | | -0.341240 | | 1 1 | 3 1 | 3 | | -0.318755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034048 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038570 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045631 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025785 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.043554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7150 % Double Excitation Contribution (+/-): 0.0000 % / 2.2850 % ||T1||/||T2|| : 6.5394 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 | | 0.255491 | | 1 1 | 2 1 | 2 | | 0.785393 | | 1 1 | 3 1 | 3 | | -0.368393 | | 1 1 | 6 1 | 6 | | 0.343405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080042 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046197 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.033357 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.039810 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042247 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045284 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.034047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2029 % Double Excitation Contribution (+/-): 0.0000 % / 2.7971 % ||T1||/||T2|| : 5.8950 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 | | 0.452984 | | 1 1 | 2 1 | 2 | | 0.200199 | | 1 1 | 3 1 | 3 | | 0.822349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052576 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062600 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.037144 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.050220 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035929 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.059188 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.050908 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.061558 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.049899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033449 ******************************************************************************* -------------------------- 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 0.1428202543 3.8863368125 2 0.2339634096 6.3664682290 3 0.3130068307 8.5173491299 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.415142153854489 @@ 2 2 -7.323998998571543 @@ 2 3 -7.244955577469382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2133 % Double Excitation Contribution : 11.7867 % ||T1||/||T2|| : 2.7357 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 | | 0.739452 | | 2 1 | 2 1 | 2 | | -0.551884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.187844 Printed all double excitations greater than 0.068664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1544 % Double Excitation Contribution : 10.8456 % ||T1||/||T2|| : 2.8671 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 | | 0.576292 | | 2 1 | 2 1 | 2 | | 0.712612 | | 2 1 | 4 1 | 4 | | 0.219169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188843 Printed all double excitations greater than 0.065865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2078 % Double Excitation Contribution : 11.7922 % ||T1||/||T2|| : 2.7350 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 | | 0.924254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.187838 Printed all double excitations greater than 0.068679 ******************************************************************************* -------------------------- 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 0.1173963712 3.1945177610 2 0.2245292756 6.1097523845 3 0.2992698724 8.1435474794 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.440566036965382 @@ 2 2 -7.333433132553608 @@ 2 3 -7.258692535779826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2653 % Double Excitation Contribution (+/-): 0.0000 % / 1.7347 % ||T1||/||T2|| : 7.5264 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 | | -0.663943 | | 2 1 | 2 1 | 2 | | 0.647421 | | 2 1 | 3 1 | 3 | | 0.242529 | | 2 1 | 4 1 | 4 | | 0.232495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2391 % Double Excitation Contribution (+/-): 0.0000 % / 2.7609 % ||T1||/||T2|| : 5.9346 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 | | 0.715357 | | 2 1 | 2 1 | 2 | | 0.602961 | | 2 1 | 4 1 | 4 | | 0.255135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3127 % Double Excitation Contribution (+/-): 0.0000 % / 2.6873 % ||T1||/||T2|| : 6.0177 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 | | -0.298621 | | 2 1 | 3 1 | 3 | | 0.928393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032786 ******************************************************************************* -------------------------- 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 0.1428202543 3.8863368125 2 0.2339634096 6.3664682290 3 0.3130068307 8.5173491299 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.415142153854490 @@ 3 2 -7.323998998571540 @@ 3 3 -7.244955577469385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2133 % Double Excitation Contribution : 11.7867 % ||T1||/||T2|| : 2.7357 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 | | 0.739452 | | 3 1 | 2 1 | 2 | | -0.551884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.187844 Printed all double excitations greater than 0.068664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1544 % Double Excitation Contribution : 10.8456 % ||T1||/||T2|| : 2.8671 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 | | 0.576292 | | 3 1 | 2 1 | 2 | | 0.712612 | | 3 1 | 4 1 | 4 | | 0.219169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188843 Printed all double excitations greater than 0.065865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2078 % Double Excitation Contribution : 11.7922 % ||T1||/||T2|| : 2.7350 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 | | 0.924254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.187838 Printed all double excitations greater than 0.068679 ******************************************************************************* -------------------------- 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 0.1173963712 3.1945177610 2 0.2245292756 6.1097523845 3 0.2992698724 8.1435474794 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.440566036965382 @@ 3 2 -7.333433132553607 @@ 3 3 -7.258692535779829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2653 % Double Excitation Contribution (+/-): 0.0000 % / 1.7347 % ||T1||/||T2|| : 7.5264 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 | | -0.663943 | | 3 1 | 2 1 | 2 | | 0.647421 | | 3 1 | 3 1 | 3 | | 0.242529 | | 3 1 | 4 1 | 4 | | 0.232495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2391 % Double Excitation Contribution (+/-): 0.0000 % / 2.7609 % ||T1||/||T2|| : 5.9346 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 | | 0.715357 | | 3 1 | 2 1 | 2 | | 0.602961 | | 3 1 | 4 1 | 4 | | 0.255135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3127 % Double Excitation Contribution (+/-): 0.0000 % / 2.6873 % ||T1||/||T2|| : 6.0177 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 | | -0.298621 | | 3 1 | 3 1 | 3 | | 0.928393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032786 ******************************************************************************* -------------------------- 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 0.3060448716 8.3279045860 2 0.4502213701 12.2511466808 3 0.5868883521 15.9700444386 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.251917536566067 @@ 4 2 -7.107741038065295 @@ 4 3 -6.971074056000809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3387 % Double Excitation Contribution : 12.6613 % ||T1||/||T2|| : 2.6264 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 | | 0.929715 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.072057 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.137952 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.138415 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.115574 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.146945 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.116182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.186910 Printed all double excitations greater than 0.071165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6987 % Double Excitation Contribution : 97.3013 % ||T1||/||T2|| : 0.1665 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 | | 0.112405 | | 4 1 | 2 1 | 2 | | 0.063997 | | 4 1 | 3 1 | 3 | | 0.100843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.280107 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.363108 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.199101 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.363109 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.423566 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.211923 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.211923 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | -0.199101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8471 Printed all single excitations greater than 0.032856 Printed all double excitations greater than 0.197283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9608 % Double Excitation Contribution : 98.0392 % ||T1||/||T2|| : 0.1414 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 | | 0.031309 | | 4 1 | 2 1 | 2 | | 0.086748 | | 4 1 | 3 1 | 3 | | 0.105152 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.465956 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.239176 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.239164 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.470086 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.258915 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.258915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8403 Printed all single excitations greater than 0.028006 Printed all double excitations greater than 0.198029 ******************************************************************************* -------------------------- 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 0.3074141327 8.3651640770 2 0.4382010621 11.9240574623 3 0.5692037281 15.4888213380 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.250548275425565 @@ 4 2 -7.119761346035507 @@ 4 3 -6.988758680085310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1823 % Double Excitation Contribution (+/-): 0.0000 % / 2.8177 % ||T1||/||T2|| : 5.8728 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 | | 0.980802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.073640 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073244 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060699 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.077757 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9241 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 | -0.279359 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368459 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.202860 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368459 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.445809 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.228435 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211977 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.228435 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.202860 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 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 : 15.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3983 % Double Excitation Contribution (+/-): 0.0000 % / 99.6017 % ||T1||/||T2|| : 0.0632 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 | | -0.022397 | | 4 1 | 2 1 | 2 | | 0.050767 | | 4 1 | 3 1 | 3 | | 0.029954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507096 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.226058 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375936 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507096 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.226058 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.012622 Printed all double excitations greater than 0.199601 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 : -7.5579624081453964 Iter. 1: Coupled cluster CC3 energy : -7.5579624086114743 CC3 energy converged to within 0.10D-07 is -7.557962408611 Final 2-norm of the CC vector function: 8.80327719D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5181075030 Total RSTAR energy: -7.5579624081 Total CC3 energy: -7.5579624086 +--------------------------------------------+ ! 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= 0.224762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0938924800 2.5549443480 2 0.2125105269 5.7827055965 3 0.2247624000 6.1160960219 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.464069928599502 @@ 1 2 -7.345451881696818 @@ 1 3 -7.333200008628005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1982 % Double Excitation Contribution : 9.8018 % ||T1||/||T2|| : 3.0335 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 | | 0.833099 | | 1 1 | 2 1 | 2 | | -0.227869 | | 1 1 | 3 1 | 3 | | -0.358679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116285 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.145502 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117862 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.119037 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.101118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.189945 Printed all double excitations greater than 0.062616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0705 % Double Excitation Contribution : 10.9295 % ||T1||/||T2|| : 2.8547 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 | | 0.868459 | | 1 1 | 3 1 | 3 | | -0.303716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.113217 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.135649 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.104747 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.173502 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.188754 Printed all double excitations greater than 0.066120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1959 % Double Excitation Contribution : 9.8041 % ||T1||/||T2|| : 3.0331 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 | | 0.424277 | | 1 1 | 2 1 | 2 | | 0.209796 | | 1 1 | 3 1 | 3 | | 0.793542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074074 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.107713 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.079750 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.113526 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.098511 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.116531 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.098434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.189943 Printed all double excitations greater than 0.062623 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= 0.224762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093892 2.554944 2 0.212511 5.782706 3 0.224762 6.116096 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 -7.333200008628003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1982 % Double Excitation Contribution : 9.8018 % ||T1||/||T2|| : 3.0335 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 | | 0.833099 | | 1 1 | 2 1 | 2 | | -0.227869 | | 1 1 | 3 1 | 3 | | -0.358679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116285 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.145502 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117862 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.119037 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.101118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.189945 Printed all double excitations greater than 0.062616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0705 % Double Excitation Contribution : 10.9295 % ||T1||/||T2|| : 2.8547 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 | | 0.868459 | | 1 1 | 3 1 | 3 | | -0.303716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.113217 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.135649 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.104747 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.173502 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.188754 Printed all double excitations greater than 0.066120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1959 % Double Excitation Contribution : 9.8041 % ||T1||/||T2|| : 3.0331 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 | | 0.424277 | | 1 1 | 2 1 | 2 | | 0.209796 | | 1 1 | 3 1 | 3 | | 0.793542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074074 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.107713 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.079750 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.113526 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.098511 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.116531 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.098434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.189943 Printed all double excitations greater than 0.062623 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= 0.212511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093892 2.554944 2 0.212511 5.782706 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 -7.345451881696814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1982 % Double Excitation Contribution : 9.8018 % ||T1||/||T2|| : 3.0335 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 | | 0.833099 | | 1 1 | 2 1 | 2 | | -0.227869 | | 1 1 | 3 1 | 3 | | -0.358679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116285 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.145502 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117862 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.119037 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.101118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.189945 Printed all double excitations greater than 0.062616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0705 % Double Excitation Contribution : 10.9295 % ||T1||/||T2|| : 2.8547 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 | | 0.868459 | | 1 1 | 3 1 | 3 | | -0.303716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.113217 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.135649 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.104747 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.173502 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.188754 Printed all double excitations greater than 0.066120 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.093892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093892 2.554944 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 -7.464069928599513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1982 % Double Excitation Contribution : 9.8018 % ||T1||/||T2|| : 3.0335 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 | | 0.833099 | | 1 1 | 2 1 | 2 | | -0.227869 | | 1 1 | 3 1 | 3 | | -0.358679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116285 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.145502 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117862 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.119037 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.101118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.189945 Printed all double excitations greater than 0.062616 -------------------------- 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= 0.224014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0784217106 2.1339632979 2 0.1911478675 5.2013980644 3 0.2240137651 6.0957246314 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.479540697996769 @@ 1 2 -7.366814541075759 @@ 1 3 -7.333948643478535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8743 % Double Excitation Contribution (+/-): 0.0000 % / 1.1257 % ||T1||/||T2|| : 9.3720 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 | | 0.828445 | | 1 1 | 2 1 | 2 | | -0.341240 | | 1 1 | 3 1 | 3 | | -0.318755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034048 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038570 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045631 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025785 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.043554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7150 % Double Excitation Contribution (+/-): 0.0000 % / 2.2850 % ||T1||/||T2|| : 6.5394 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 | | 0.255491 | | 1 1 | 2 1 | 2 | | 0.785393 | | 1 1 | 3 1 | 3 | | -0.368393 | | 1 1 | 6 1 | 6 | | 0.343405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080042 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046197 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.033357 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.039810 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042247 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045284 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.034047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2029 % Double Excitation Contribution (+/-): 0.0000 % / 2.7971 % ||T1||/||T2|| : 5.8950 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 | | 0.452984 | | 1 1 | 2 1 | 2 | | 0.200199 | | 1 1 | 3 1 | 3 | | 0.822349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052576 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062600 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.037144 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.050220 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035929 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.059188 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.050908 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.061558 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.049899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033449 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= 0.224014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078422 2.133963 2 0.191148 5.201398 3 0.224014 6.095725 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 -7.333948643478533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8743 % Double Excitation Contribution (+/-): 0.0000 % / 1.1257 % ||T1||/||T2|| : 9.3720 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 | | 0.828445 | | 1 1 | 2 1 | 2 | | -0.341240 | | 1 1 | 3 1 | 3 | | -0.318755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034048 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038570 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045631 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025785 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.043554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7150 % Double Excitation Contribution (+/-): 0.0000 % / 2.2850 % ||T1||/||T2|| : 6.5394 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 | | 0.255491 | | 1 1 | 2 1 | 2 | | 0.785393 | | 1 1 | 3 1 | 3 | | -0.368393 | | 1 1 | 6 1 | 6 | | 0.343405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080042 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046197 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.033357 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.039810 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042247 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045284 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.034047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2029 % Double Excitation Contribution (+/-): 0.0000 % / 2.7971 % ||T1||/||T2|| : 5.8950 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 | | 0.452984 | | 1 1 | 2 1 | 2 | | 0.200199 | | 1 1 | 3 1 | 3 | | 0.822349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052576 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062600 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.037144 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.050220 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035929 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.059188 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.050908 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.061558 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.049899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033449 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= 0.191148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078422 2.133963 2 0.191148 5.201398 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 -7.366814541075760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8743 % Double Excitation Contribution (+/-): 0.0000 % / 1.1257 % ||T1||/||T2|| : 9.3720 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 | | 0.828445 | | 1 1 | 2 1 | 2 | | -0.341240 | | 1 1 | 3 1 | 3 | | -0.318755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034048 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038570 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045631 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025785 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.043554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7150 % Double Excitation Contribution (+/-): 0.0000 % / 2.2850 % ||T1||/||T2|| : 6.5394 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 | | 0.255491 | | 1 1 | 2 1 | 2 | | 0.785393 | | 1 1 | 3 1 | 3 | | -0.368393 | | 1 1 | 6 1 | 6 | | 0.343405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080042 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046197 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.033357 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.039810 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042247 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045284 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.034047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030233 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.078422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078422 2.133963 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 -7.479540697996768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8743 % Double Excitation Contribution (+/-): 0.0000 % / 1.1257 % ||T1||/||T2|| : 9.3720 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 | | 0.828445 | | 1 1 | 2 1 | 2 | | -0.341240 | | 1 1 | 3 1 | 3 | | -0.318755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034048 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038570 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045631 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025785 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.043554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021220 ******************************************************************************* -------------------------- 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= 0.313007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1428202564 3.8863368703 2 0.2339634116 6.3664682834 3 0.3130068327 8.5173491857 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.415142152194776 @@ 2 2 -7.323998997036675 @@ 2 3 -7.244955575885300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2133 % Double Excitation Contribution : 11.7867 % ||T1||/||T2|| : 2.7357 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 | | 0.739452 | | 2 1 | 2 1 | 2 | | -0.551884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.187844 Printed all double excitations greater than 0.068664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1544 % Double Excitation Contribution : 10.8456 % ||T1||/||T2|| : 2.8671 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 | | 0.576292 | | 2 1 | 2 1 | 2 | | 0.712612 | | 2 1 | 4 1 | 4 | | 0.219169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188843 Printed all double excitations greater than 0.065865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2078 % Double Excitation Contribution : 11.7922 % ||T1||/||T2|| : 2.7350 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 | | 0.924254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.187838 Printed all double excitations greater than 0.068679 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= 0.313007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142820 3.886337 2 0.233963 6.366468 3 0.313007 8.517349 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 -7.244955575885301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2133 % Double Excitation Contribution : 11.7867 % ||T1||/||T2|| : 2.7357 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 | | 0.739452 | | 2 1 | 2 1 | 2 | | -0.551884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.187844 Printed all double excitations greater than 0.068664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1544 % Double Excitation Contribution : 10.8456 % ||T1||/||T2|| : 2.8671 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 | | 0.576292 | | 2 1 | 2 1 | 2 | | 0.712612 | | 2 1 | 4 1 | 4 | | 0.219169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188843 Printed all double excitations greater than 0.065865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2078 % Double Excitation Contribution : 11.7922 % ||T1||/||T2|| : 2.7350 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 | | 0.924254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.187838 Printed all double excitations greater than 0.068679 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= 0.233963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142820 3.886337 2 0.233963 6.366468 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 -7.323998997036674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2133 % Double Excitation Contribution : 11.7867 % ||T1||/||T2|| : 2.7357 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 | | 0.739452 | | 2 1 | 2 1 | 2 | | -0.551884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.187844 Printed all double excitations greater than 0.068664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1544 % Double Excitation Contribution : 10.8456 % ||T1||/||T2|| : 2.8671 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 | | 0.576292 | | 2 1 | 2 1 | 2 | | 0.712612 | | 2 1 | 4 1 | 4 | | 0.219169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188843 Printed all double excitations greater than 0.065865 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142820 3.886337 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 -7.415142152194776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2133 % Double Excitation Contribution : 11.7867 % ||T1||/||T2|| : 2.7357 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 | | 0.739452 | | 2 1 | 2 1 | 2 | | -0.551884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.187844 Printed all double excitations greater than 0.068664 ******************************************************************************* -------------------------- 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= 0.299270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1173963743 3.1945178461 2 0.2245292805 6.1097525170 3 0.2992698770 8.1435476045 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.440566034303739 @@ 2 2 -7.333433128150504 @@ 2 3 -7.258692531647722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2653 % Double Excitation Contribution (+/-): 0.0000 % / 1.7347 % ||T1||/||T2|| : 7.5264 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 | | -0.663943 | | 2 1 | 2 1 | 2 | | 0.647421 | | 2 1 | 3 1 | 3 | | 0.242529 | | 2 1 | 4 1 | 4 | | 0.232495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2391 % Double Excitation Contribution (+/-): 0.0000 % / 2.7609 % ||T1||/||T2|| : 5.9346 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 | | 0.715357 | | 2 1 | 2 1 | 2 | | 0.602961 | | 2 1 | 4 1 | 4 | | 0.255135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3127 % Double Excitation Contribution (+/-): 0.0000 % / 2.6873 % ||T1||/||T2|| : 6.0177 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 | | -0.298621 | | 2 1 | 3 1 | 3 | | 0.928393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032786 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= 0.299270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117396 3.194518 2 0.224529 6.109753 3 0.299270 8.143548 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 -7.258692531647723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2653 % Double Excitation Contribution (+/-): 0.0000 % / 1.7347 % ||T1||/||T2|| : 7.5264 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 | | -0.663943 | | 2 1 | 2 1 | 2 | | 0.647421 | | 2 1 | 3 1 | 3 | | 0.242529 | | 2 1 | 4 1 | 4 | | 0.232495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2391 % Double Excitation Contribution (+/-): 0.0000 % / 2.7609 % ||T1||/||T2|| : 5.9346 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 | | 0.715357 | | 2 1 | 2 1 | 2 | | 0.602961 | | 2 1 | 4 1 | 4 | | 0.255135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3127 % Double Excitation Contribution (+/-): 0.0000 % / 2.6873 % ||T1||/||T2|| : 6.0177 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 | | -0.298621 | | 2 1 | 3 1 | 3 | | 0.928393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032786 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= 0.224529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117396 3.194518 2 0.224529 6.109753 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 -7.333433128150506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2653 % Double Excitation Contribution (+/-): 0.0000 % / 1.7347 % ||T1||/||T2|| : 7.5264 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 | | -0.663943 | | 2 1 | 2 1 | 2 | | 0.647421 | | 2 1 | 3 1 | 3 | | 0.242529 | | 2 1 | 4 1 | 4 | | 0.232495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2391 % Double Excitation Contribution (+/-): 0.0000 % / 2.7609 % ||T1||/||T2|| : 5.9346 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 | | 0.715357 | | 2 1 | 2 1 | 2 | | 0.602961 | | 2 1 | 4 1 | 4 | | 0.255135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033232 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117396 3.194518 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 -7.440566034303738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2653 % Double Excitation Contribution (+/-): 0.0000 % / 1.7347 % ||T1||/||T2|| : 7.5264 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 | | -0.663943 | | 2 1 | 2 1 | 2 | | 0.647421 | | 2 1 | 3 1 | 3 | | 0.242529 | | 2 1 | 4 1 | 4 | | 0.232495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026342 ******************************************************************************* -------------------------- 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= 0.313007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1428202564 3.8863368703 2 0.2339634116 6.3664682834 3 0.3130068327 8.5173491857 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.415142152194778 @@ 3 2 -7.323998997036672 @@ 3 3 -7.244955575885301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2133 % Double Excitation Contribution : 11.7867 % ||T1||/||T2|| : 2.7357 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 | | 0.739452 | | 3 1 | 2 1 | 2 | | -0.551884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.187844 Printed all double excitations greater than 0.068664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1544 % Double Excitation Contribution : 10.8456 % ||T1||/||T2|| : 2.8671 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 | | 0.576292 | | 3 1 | 2 1 | 2 | | 0.712612 | | 3 1 | 4 1 | 4 | | 0.219169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188843 Printed all double excitations greater than 0.065865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2078 % Double Excitation Contribution : 11.7922 % ||T1||/||T2|| : 2.7350 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 | | 0.924254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.187838 Printed all double excitations greater than 0.068679 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= 0.313007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142820 3.886337 2 0.233963 6.366468 3 0.313007 8.517349 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 -7.244955575885301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2133 % Double Excitation Contribution : 11.7867 % ||T1||/||T2|| : 2.7357 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 | | 0.739452 | | 3 1 | 2 1 | 2 | | -0.551884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.187844 Printed all double excitations greater than 0.068664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1544 % Double Excitation Contribution : 10.8456 % ||T1||/||T2|| : 2.8671 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 | | 0.576292 | | 3 1 | 2 1 | 2 | | 0.712612 | | 3 1 | 4 1 | 4 | | 0.219169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188843 Printed all double excitations greater than 0.065865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2078 % Double Excitation Contribution : 11.7922 % ||T1||/||T2|| : 2.7350 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 | | 0.924254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.187838 Printed all double excitations greater than 0.068679 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= 0.233963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142820 3.886337 2 0.233963 6.366468 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 -7.323998997036672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2133 % Double Excitation Contribution : 11.7867 % ||T1||/||T2|| : 2.7357 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 | | 0.739452 | | 3 1 | 2 1 | 2 | | -0.551884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.187844 Printed all double excitations greater than 0.068664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1544 % Double Excitation Contribution : 10.8456 % ||T1||/||T2|| : 2.8671 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 | | 0.576292 | | 3 1 | 2 1 | 2 | | 0.712612 | | 3 1 | 4 1 | 4 | | 0.219169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188843 Printed all double excitations greater than 0.065865 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142820 3.886337 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 -7.415142152194776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2133 % Double Excitation Contribution : 11.7867 % ||T1||/||T2|| : 2.7357 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 | | 0.739452 | | 3 1 | 2 1 | 2 | | -0.551884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.187844 Printed all double excitations greater than 0.068664 ******************************************************************************* -------------------------- 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= 0.299270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1173963743 3.1945178461 2 0.2245292805 6.1097525170 3 0.2992698770 8.1435476045 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.440566034303738 @@ 3 2 -7.333433128150503 @@ 3 3 -7.258692531647722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2653 % Double Excitation Contribution (+/-): 0.0000 % / 1.7347 % ||T1||/||T2|| : 7.5264 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 | | -0.663943 | | 3 1 | 2 1 | 2 | | 0.647421 | | 3 1 | 3 1 | 3 | | 0.242529 | | 3 1 | 4 1 | 4 | | 0.232495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2391 % Double Excitation Contribution (+/-): 0.0000 % / 2.7609 % ||T1||/||T2|| : 5.9346 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 | | 0.715357 | | 3 1 | 2 1 | 2 | | 0.602961 | | 3 1 | 4 1 | 4 | | 0.255135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3127 % Double Excitation Contribution (+/-): 0.0000 % / 2.6873 % ||T1||/||T2|| : 6.0177 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 | | -0.298621 | | 3 1 | 3 1 | 3 | | 0.928393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032786 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= 0.299270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117396 3.194518 2 0.224529 6.109753 3 0.299270 8.143548 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 -7.258692531647722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2653 % Double Excitation Contribution (+/-): 0.0000 % / 1.7347 % ||T1||/||T2|| : 7.5264 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 | | -0.663943 | | 3 1 | 2 1 | 2 | | 0.647421 | | 3 1 | 3 1 | 3 | | 0.242529 | | 3 1 | 4 1 | 4 | | 0.232495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2391 % Double Excitation Contribution (+/-): 0.0000 % / 2.7609 % ||T1||/||T2|| : 5.9346 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 | | 0.715357 | | 3 1 | 2 1 | 2 | | 0.602961 | | 3 1 | 4 1 | 4 | | 0.255135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3127 % Double Excitation Contribution (+/-): 0.0000 % / 2.6873 % ||T1||/||T2|| : 6.0177 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 | | -0.298621 | | 3 1 | 3 1 | 3 | | 0.928393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032786 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= 0.224529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117396 3.194518 2 0.224529 6.109753 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 -7.333433128150503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2653 % Double Excitation Contribution (+/-): 0.0000 % / 1.7347 % ||T1||/||T2|| : 7.5264 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 | | -0.663943 | | 3 1 | 2 1 | 2 | | 0.647421 | | 3 1 | 3 1 | 3 | | 0.242529 | | 3 1 | 4 1 | 4 | | 0.232495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2391 % Double Excitation Contribution (+/-): 0.0000 % / 2.7609 % ||T1||/||T2|| : 5.9346 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 | | 0.715357 | | 3 1 | 2 1 | 2 | | 0.602961 | | 3 1 | 4 1 | 4 | | 0.255135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033232 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117396 3.194518 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 -7.440566034303739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2653 % Double Excitation Contribution (+/-): 0.0000 % / 1.7347 % ||T1||/||T2|| : 7.5264 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 | | -0.663943 | | 3 1 | 2 1 | 2 | | 0.647421 | | 3 1 | 3 1 | 3 | | 0.242529 | | 3 1 | 4 1 | 4 | | 0.232495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026342 ******************************************************************************* -------------------------- 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= 0.586888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3060448735 8.3279046380 2 0.4502213707 12.2511466967 3 0.5868883526 15.9700444511 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.251917535122065 @@ 4 2 -7.107741037945152 @@ 4 3 -6.971074056005239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3387 % Double Excitation Contribution : 12.6613 % ||T1||/||T2|| : 2.6264 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 | | 0.929715 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.072057 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.137952 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.138415 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.115574 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.146945 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.116182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.186910 Printed all double excitations greater than 0.071165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6987 % Double Excitation Contribution : 97.3013 % ||T1||/||T2|| : 0.1665 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 | | 0.112405 | | 4 1 | 2 1 | 2 | | 0.063997 | | 4 1 | 3 1 | 3 | | 0.100843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.280107 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.363108 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.199101 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.363109 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.423566 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.211923 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.211923 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | -0.199101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8471 Printed all single excitations greater than 0.032856 Printed all double excitations greater than 0.197283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9608 % Double Excitation Contribution : 98.0392 % ||T1||/||T2|| : 0.1414 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 | | 0.031309 | | 4 1 | 2 1 | 2 | | 0.086748 | | 4 1 | 3 1 | 3 | | 0.105152 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.465956 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.239176 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.239164 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.470086 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.258915 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.258915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8403 Printed all single excitations greater than 0.028006 Printed all double excitations greater than 0.198029 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= 0.586888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306045 8.327905 2 0.450221 12.251147 3 0.586888 15.970044 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.971074056005239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3387 % Double Excitation Contribution : 12.6613 % ||T1||/||T2|| : 2.6264 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 | | 0.929715 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.072057 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.137952 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.138415 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.115574 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.146945 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.116182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.186910 Printed all double excitations greater than 0.071165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6987 % Double Excitation Contribution : 97.3013 % ||T1||/||T2|| : 0.1665 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 | | 0.112405 | | 4 1 | 2 1 | 2 | | 0.063997 | | 4 1 | 3 1 | 3 | | 0.100843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.280107 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.363108 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.199101 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.363109 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.423566 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.211923 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.211923 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | -0.199101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8471 Printed all single excitations greater than 0.032856 Printed all double excitations greater than 0.197283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9608 % Double Excitation Contribution : 98.0392 % ||T1||/||T2|| : 0.1414 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 | | 0.031309 | | 4 1 | 2 1 | 2 | | 0.086748 | | 4 1 | 3 1 | 3 | | 0.105152 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.465956 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.239176 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.239164 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.470086 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.258915 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.258915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8403 Printed all single excitations greater than 0.028006 Printed all double excitations greater than 0.198029 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= 0.450221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306045 8.327905 2 0.450221 12.251147 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 -7.107741037945152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3387 % Double Excitation Contribution : 12.6613 % ||T1||/||T2|| : 2.6264 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 | | 0.929715 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.072057 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.137952 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.138415 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.115574 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.146945 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.116182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.186910 Printed all double excitations greater than 0.071165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6987 % Double Excitation Contribution : 97.3013 % ||T1||/||T2|| : 0.1665 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 | | 0.112405 | | 4 1 | 2 1 | 2 | | 0.063997 | | 4 1 | 3 1 | 3 | | 0.100843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.280107 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.363108 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.199101 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.363109 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.423566 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.211923 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.211923 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | -0.199101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8471 Printed all single excitations greater than 0.032856 Printed all double excitations greater than 0.197283 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306045 8.327905 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 -7.251917535122067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3387 % Double Excitation Contribution : 12.6613 % ||T1||/||T2|| : 2.6264 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 | | 0.929715 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.072057 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.137952 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.138415 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.115574 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.146945 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.116182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.186910 Printed all double excitations greater than 0.071165 ******************************************************************************* -------------------------- 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= 0.569204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3074141373 8.3651642020 2 0.4382010626 11.9240574750 3 0.5692037285 15.4888213508 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.250548271298120 @@ 4 2 -7.119761346035517 @@ 4 3 -6.988758680081411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1823 % Double Excitation Contribution (+/-): 0.0000 % / 2.8177 % ||T1||/||T2|| : 5.8728 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 | | 0.980802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.073640 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073244 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060699 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.077757 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9241 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 | -0.279359 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368459 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.202860 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368459 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.445809 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.228435 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211977 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.228435 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.202860 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 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 : 15.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3983 % Double Excitation Contribution (+/-): 0.0000 % / 99.6017 % ||T1||/||T2|| : 0.0632 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 | | -0.022397 | | 4 1 | 2 1 | 2 | | 0.050767 | | 4 1 | 3 1 | 3 | | 0.029954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507096 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.226058 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375936 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507096 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.226058 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.012622 Printed all double excitations greater than 0.199601 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= 0.569204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307414 8.365164 2 0.438201 11.924057 3 0.569204 15.488821 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.988758680081411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1823 % Double Excitation Contribution (+/-): 0.0000 % / 2.8177 % ||T1||/||T2|| : 5.8728 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 | | 0.980802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.073640 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073244 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060699 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.077757 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9241 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 | -0.279359 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368459 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.202860 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368459 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.445809 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.228435 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211977 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.228435 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.202860 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 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 : 15.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3983 % Double Excitation Contribution (+/-): 0.0000 % / 99.6017 % ||T1||/||T2|| : 0.0632 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 | | -0.022397 | | 4 1 | 2 1 | 2 | | 0.050767 | | 4 1 | 3 1 | 3 | | 0.029954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507096 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.226058 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375936 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507096 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.226058 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.012622 Printed all double excitations greater than 0.199601 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= 0.438201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307414 8.365164 2 0.438201 11.924057 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 -7.119761346035517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1823 % Double Excitation Contribution (+/-): 0.0000 % / 2.8177 % ||T1||/||T2|| : 5.8728 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 | | 0.980802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.073640 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073244 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060699 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.077757 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9241 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 | -0.279359 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368459 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.202860 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368459 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.445809 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.228435 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211977 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.228435 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.202860 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 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= 0.307414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307414 8.365164 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 -7.250548271298120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1823 % Double Excitation Contribution (+/-): 0.0000 % / 2.8177 % ||T1||/||T2|| : 5.8728 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 | | 0.980802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.073640 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073244 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060699 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.077757 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033572 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.5181075030 Total MP2 energy: -7.5473724860 Total CC2 energy: -7.5474427705 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1015701 | 2.76386 | 22292.060 | 96.98 | | ^1A1 | 2 | 0.2214835 | 6.02687 | 48610.011 | 95.80 | | ^1A1 | 3 | 0.2304038 | 6.26961 | 50567.798 | 95.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0779805 | 2.12196 | 17114.733 | 99.60 | | ^3A1 | 2 | 0.1952791 | 5.31381 | 42858.803 | 99.21 | | ^3A1 | 3 | 0.2303243 | 6.26744 | 50550.345 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1524532 | 4.14846 | 33459.614 | 95.57 | | ^1B1 | 2 | 0.2404341 | 6.54255 | 52769.192 | 95.37 | | ^1B1 | 3 | 0.3240498 | 8.81784 | 71120.716 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1195730 | 3.25375 | 26243.234 | 99.56 | | ^3B1 | 2 | 0.2300499 | 6.25997 | 50490.107 | 98.85 | | ^3B1 | 3 | 0.3070418 | 8.35503 | 67387.892 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1524532 | 4.14846 | 33459.614 | 95.57 | | ^1B2 | 2 | 0.2404341 | 6.54255 | 52769.192 | 95.37 | | ^1B2 | 3 | 0.3240498 | 8.81784 | 71120.716 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1195730 | 3.25375 | 26243.234 | 99.56 | | ^3B2 | 2 | 0.2300499 | 6.25997 | 50490.107 | 98.85 | | ^3B2 | 3 | 0.3070418 | 8.35503 | 67387.892 | 99.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3165070 | 8.61259 | 69465.247 | 95.09 | | ^1A2 | 2 | 0.6539827 | 17.79578 | 143532.618 | 0.09 | | ^1A2 | 3 | 0.7299339 | 19.86251 | 160201.976 | 55.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3169154 | 8.62371 | 69554.900 | 99.20 | | ^3A2 | 2 | 0.6536633 | 17.78708 | 143462.503 | 0.00 | | ^3A2 | 3 | 0.7341056 | 19.97603 | 161117.556 | 91.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4458726707 2 ^1A1 -7.3259592638 3 ^1A1 -7.3170389287 1 ^3A1 -7.4694623086 2 ^3A1 -7.3521636927 3 ^3A1 -7.3171184480 1 ^1B1 -7.3949895520 2 ^1B1 -7.3070086368 3 ^1B1 -7.2233929441 1 ^3B1 -7.4278697993 2 ^3B1 -7.3173929160 3 ^3B1 -7.2404009387 1 ^1B2 -7.3949895520 2 ^1B2 -7.3070086368 3 ^1B2 -7.2233929441 1 ^3B2 -7.4278697993 2 ^3B2 -7.3173929160 3 ^3B2 -7.2404009387 1 ^1A2 -7.2309358127 2 ^1A2 -6.8934600371 3 ^1A2 -6.8175088535 1 ^3A2 -7.2305273247 2 ^3A2 -6.8937795043 3 ^3A2 -6.8133371637 Total SCF energy: -7.5181075030 Total RSTAR energy: -7.5474427705 Total CCSD energy: -7.5579624081 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0938925 | 2.55494 | 20607.016 | 90.20 | | ^1A1 | 2 | 0.2125105 | 5.78271 | 46640.668 | 89.07 | | ^1A1 | 3 | 0.2247624 | 6.11610 | 49329.644 | 90.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0784217 | 2.13396 | 17211.576 | 98.87 | | ^3A1 | 2 | 0.1911479 | 5.20140 | 41952.107 | 97.71 | | ^3A1 | 3 | 0.2240138 | 6.09572 | 49165.337 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1428203 | 3.88634 | 31345.422 | 88.21 | | ^1B1 | 2 | 0.2339634 | 6.36647 | 51349.033 | 89.15 | | ^1B1 | 3 | 0.3130068 | 8.51735 | 68697.058 | 88.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1173964 | 3.19452 | 25765.525 | 98.27 | | ^3B1 | 2 | 0.2245293 | 6.10975 | 49278.480 | 97.24 | | ^3B1 | 3 | 0.2992699 | 8.14355 | 65682.144 | 97.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1428203 | 3.88634 | 31345.422 | 88.21 | | ^1B2 | 2 | 0.2339634 | 6.36647 | 51349.033 | 89.15 | | ^1B2 | 3 | 0.3130068 | 8.51735 | 68697.058 | 88.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1173964 | 3.19452 | 25765.525 | 98.27 | | ^3B2 | 2 | 0.2245293 | 6.10975 | 49278.480 | 97.24 | | ^3B2 | 3 | 0.2992699 | 8.14355 | 65682.144 | 97.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3060449 | 8.32790 | 67169.085 | 87.34 | | ^1A2 | 2 | 0.4502214 | 12.25115 | 98812.168 | 2.70 | | ^1A2 | 3 | 0.5868884 | 15.97004 | 128807.104 | 1.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3074141 | 8.36516 | 67469.603 | 97.18 | | ^3A2 | 2 | 0.4382011 | 11.92406 | 96174.016 | 0.00 | | ^3A2 | 3 | 0.5692037 | 15.48882 | 124925.777 | 0.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4640699328 2 ^1A1 -7.3454518851 3 ^1A1 -7.3332000108 1 ^3A1 -7.4795406983 2 ^3A1 -7.3668145442 3 ^3A1 -7.3339486478 1 ^1B1 -7.4151421539 2 ^1B1 -7.3239989986 3 ^1B1 -7.2449555775 1 ^3B1 -7.4405660370 2 ^3B1 -7.3334331326 3 ^3B1 -7.2586925358 1 ^1B2 -7.4151421539 2 ^1B2 -7.3239989986 3 ^1B2 -7.2449555775 1 ^3B2 -7.4405660370 2 ^3B2 -7.3334331326 3 ^3B2 -7.2586925358 1 ^1A2 -7.2519175366 2 ^1A2 -7.1077410381 3 ^1A2 -6.9710740560 1 ^3A2 -7.2505482754 2 ^3A2 -7.1197613460 3 ^3A2 -6.9887586801 Total SCF energy: -7.5181075030 Total RSTAR energy: -7.5579624081 Total CC3 energy: -7.5579624086 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0938925 | 2.55494 | 20607.017 | 90.20 | | ^1A1 | 2 | 0.2125105 | 5.78271 | 46640.669 | 89.07 | | ^1A1 | 3 | 0.2247624 | 6.11610 | 49329.644 | 90.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0784217 | 2.13396 | 17211.576 | 98.87 | | ^3A1 | 2 | 0.1911479 | 5.20140 | 41952.107 | 97.71 | | ^3A1 | 3 | 0.2240138 | 6.09572 | 49165.338 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1428203 | 3.88634 | 31345.423 | 88.21 | | ^1B1 | 2 | 0.2339634 | 6.36647 | 51349.033 | 89.15 | | ^1B1 | 3 | 0.3130068 | 8.51735 | 68697.059 | 88.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1173964 | 3.19452 | 25765.526 | 98.27 | | ^3B1 | 2 | 0.2245293 | 6.10975 | 49278.481 | 97.24 | | ^3B1 | 3 | 0.2992699 | 8.14355 | 65682.145 | 97.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1428203 | 3.88634 | 31345.423 | 88.21 | | ^1B2 | 2 | 0.2339634 | 6.36647 | 51349.033 | 89.15 | | ^1B2 | 3 | 0.3130068 | 8.51735 | 68697.059 | 88.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1173964 | 3.19452 | 25765.526 | 98.27 | | ^3B2 | 2 | 0.2245293 | 6.10975 | 49278.481 | 97.24 | | ^3B2 | 3 | 0.2992699 | 8.14355 | 65682.145 | 97.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3060449 | 8.32790 | 67169.085 | 87.34 | | ^1A2 | 2 | 0.4502214 | 12.25115 | 98812.168 | 2.70 | | ^1A2 | 3 | 0.5868884 | 15.97004 | 128807.104 | 1.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3074141 | 8.36516 | 67469.604 | 97.18 | | ^3A2 | 2 | 0.4382011 | 11.92406 | 96174.016 | 0.00 | | ^3A2 | 3 | 0.5692037 | 15.48882 | 124925.777 | 0.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4640699286 2 ^1A1 -7.3454518817 3 ^1A1 -7.3332000086 1 ^3A1 -7.4795406980 2 ^3A1 -7.3668145411 3 ^3A1 -7.3339486435 1 ^1B1 -7.4151421522 2 ^1B1 -7.3239989970 3 ^1B1 -7.2449555759 1 ^3B1 -7.4405660343 2 ^3B1 -7.3334331282 3 ^3B1 -7.2586925316 1 ^1B2 -7.4151421522 2 ^1B2 -7.3239989970 3 ^1B2 -7.2449555759 1 ^3B2 -7.4405660343 2 ^3B2 -7.3334331282 3 ^3B2 -7.2586925316 1 ^1A2 -7.2519175351 2 ^1A2 -7.1077410379 3 ^1A2 -6.9710740560 1 ^3A2 -7.2505482713 2 ^3A2 -7.1197613460 3 ^3A2 -6.9887586801 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 283.038 45.355 Date and time (Linux) : Wed Oct 9 17:25:36 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 44 seconds Total wall time used in DALTON: 45.47 seconds Date and time (Linux) : Wed Oct 9 17:25:36 2019 Host name : nazare020.cluster