************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:22:03 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.07 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.600267 -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 17:22:03 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) 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 : 0.202 0.025 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.518107502968 @ Nuclear repulsion: 2.500000000000 @ Electronic energy: -10.018107502968 @ Final gradient norm: 0.000000796841 Date and time (Linux) : Wed Oct 9 17:22:03 2019 Host name : nazare079.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 17:22:03 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.5703774626141271 Iter. 1: Coupled cluster CC2 energy : -7.5703737104031132 Iter. 2: Coupled cluster CC2 energy : -7.5705492395963434 Iter. 3: Coupled cluster CC2 energy : -7.5705539554899399 Iter. 4: Coupled cluster CC2 energy : -7.5705493520267115 Iter. 5: Coupled cluster CC2 energy : -7.5705513098911368 Iter. 6: Coupled cluster CC2 energy : -7.5705512248107993 Iter. 7: Coupled cluster CC2 energy : -7.5705511412684867 Iter. 8: Coupled cluster CC2 energy : -7.5705511422379868 CC2 energy converged to within 0.10D-07 is -7.570551142238 Final 2-norm of the CC vector function: 1.27771638D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5181075030 Total MP2 energy: -7.5703774626 Total CC2 energy: -7.5705511422 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0986261023 2.6837527634 2 0.2209457048 6.0122384624 3 0.2295284982 6.2457881516 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.471925039917412 @@ 1 2 -7.349605437454375 @@ 1 3 -7.341022644038875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9858 % Double Excitation Contribution : 3.0142 % ||T1||/||T2|| : 5.6725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.858851 | | 1 1 | 2 2 | 24 | | -0.233478 | | 1 1 | 3 2 | 25 | | -0.382103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.065722 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080431 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.065489 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.053423 | | 1 1 1 1 | 7 1 2 2 | 29 23 | 429 | 0.037945 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.047928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8270 % Double Excitation Contribution : 4.1730 % ||T1||/||T2|| : 4.7920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.198359 | | 1 1 | 2 2 | 24 | | 0.927577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.051308 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.099012 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.048224 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.062966 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.100863 | | 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.050622 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.051656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4058 % Double Excitation Contribution : 4.5942 % ||T1||/||T2|| : 4.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.424410 | | 1 1 | 3 2 | 25 | | 0.851100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.055481 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.054561 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.089114 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.046808 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.081542 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.064637 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.071729 | | 1 1 1 1 | 7 3 2 2 | 29 25 | 431 | 0.043350 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.054304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042868 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0759487930 2.0666717876 2 0.1953185016 5.3148867898 3 0.2292350292 6.2378024534 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.494602349203245 @@ 1 2 -7.375232640659455 @@ 1 3 -7.341316113058786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5617 % Double Excitation Contribution (+/-): 0.0121 % / 0.4262 % ||T1||/||T2|| : 15.0718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.817576 | | 1 1 | 2 2 | 24 | | -0.359220 | | 1 1 | 3 2 | 25 | | -0.315750 | | 1 1 | 6 2 | 28 | | -0.206119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.020923 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.014003 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.025713 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.024012 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.017421 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.024513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199561 Printed all double excitations greater than 0.013241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2046 % Double Excitation Contribution (+/-): 0.0066 % / 0.7888 % ||T1||/||T2|| : 11.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.308397 | | 1 1 | 2 2 | 24 | | 0.770017 | | 1 1 | 3 2 | 25 | | -0.370450 | | 1 1 | 6 2 | 28 | | 0.345761 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.049919 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.018027 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.018923 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.022222 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.022854 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.028367 | | 1 1 1 1 | 7 2 2 2 | 29 24 | (-) 430 | 0.019557 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.023493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9304 % Double Excitation Contribution (+/-): 0.0097 % / 1.0599 % ||T1||/||T2|| : 9.6175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.459416 | | 1 1 | 3 2 | 25 | | 0.833631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041159 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.026835 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.025188 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.030948 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040858 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.032399 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.034326 | | 1 1 1 1 | 7 3 2 2 | 29 25 | (-) 431 | 0.021625 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.025415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020684 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1508836007 4.1057516296 2 0.2393811546 6.5138925717 3 0.3235112916 8.8031900514 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.419667541537465 @@ 2 2 -7.331169987591174 @@ 2 3 -7.247039850657983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6083 % Double Excitation Contribution : 4.3917 % ||T1||/||T2|| : 4.6659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.771321 | | 2 1 | 2 2 | 13 | | -0.572986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.077574 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.078595 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.068605 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.066261 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.051039 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.052154 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044311 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5139 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 2 | 12 | | 0.590517 | | 2 1 | 2 2 | 13 | | 0.738849 | | 2 1 | 4 2 | 15 | | 0.235357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.067236 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081408 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.048358 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.069536 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.061378 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.063263 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.059828 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.058611 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.051032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 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 : 8.8032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7784 % Double Excitation Contribution : 4.2216 % ||T1||/||T2|| : 4.7631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.968586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.067209 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086696 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066331 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.097271 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.054936 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.060794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041093 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1188363025 3.2337002847 2 0.2295648645 6.2467777283 3 0.3064726948 8.3395462476 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.451714839764064 @@ 2 2 -7.340986277765858 @@ 2 3 -7.264078447456092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5440 % Double Excitation Contribution (+/-): 0.0086 % / 0.4474 % ||T1||/||T2|| : 14.7748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.651371 | | 2 1 | 2 2 | 13 | | 0.659957 | | 2 1 | 3 2 | 14 | | 0.249053 | | 2 1 | 4 2 | 15 | | 0.249715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.019283 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.023935 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.018918 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023526 | | 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | 0.014691 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.017432 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.015229 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013615 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.015309 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.013972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8440 % Double Excitation Contribution (+/-): 0.0080 % / 1.1479 % ||T1||/||T2|| : 9.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.744481 | | 2 1 | 2 2 | 13 | | 0.581480 | | 2 1 | 4 2 | 15 | | 0.252226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038965 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044745 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.033766 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042624 | | 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.023866 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.026808 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023379 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026584 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.021901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1850 % Double Excitation Contribution (+/-): 0.0085 % / 0.8065 % ||T1||/||T2|| : 11.0318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.319086 | | 2 1 | 3 2 | 14 | | 0.931357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.018796 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018707 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.035852 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036444 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.030390 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.031795 | | 2 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.020557 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.026148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018055 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1508836007 4.1057516296 2 0.2393811546 6.5138925717 3 0.3235112916 8.8031900514 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.419667541537468 @@ 3 2 -7.331169987591173 @@ 3 3 -7.247039850657984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6083 % Double Excitation Contribution : 4.3917 % ||T1||/||T2|| : 4.6659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.771321 | | 3 1 | 2 2 | 13 | | -0.572986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.077574 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.078595 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.068605 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.066261 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.051039 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.052154 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044311 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5139 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 2 | 12 | | 0.590517 | | 3 1 | 2 2 | 13 | | 0.738849 | | 3 1 | 4 2 | 15 | | 0.235357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.067236 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081408 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.048358 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.069536 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.061378 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.063263 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.059828 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.058611 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.051032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 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 : 8.8032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7784 % Double Excitation Contribution : 4.2216 % ||T1||/||T2|| : 4.7631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.968586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.067209 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086696 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066331 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.097271 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.054936 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.060794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041093 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1188363025 3.2337002847 2 0.2295648645 6.2467777283 3 0.3064726948 8.3395462476 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.451714839764069 @@ 3 2 -7.340986277765859 @@ 3 3 -7.264078447456093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5440 % Double Excitation Contribution (+/-): 0.0086 % / 0.4474 % ||T1||/||T2|| : 14.7748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.651371 | | 3 1 | 2 2 | 13 | | 0.659957 | | 3 1 | 3 2 | 14 | | 0.249053 | | 3 1 | 4 2 | 15 | | 0.249715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.019283 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.023935 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.018918 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023526 | | 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | 0.014691 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.017432 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.015229 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013615 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.015309 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.013972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8440 % Double Excitation Contribution (+/-): 0.0080 % / 1.1479 % ||T1||/||T2|| : 9.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.744481 | | 3 1 | 2 2 | 13 | | 0.581480 | | 3 1 | 4 2 | 15 | | 0.252226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038965 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044745 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.033766 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042624 | | 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.023866 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.026808 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023379 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026584 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.021901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1850 % Double Excitation Contribution (+/-): 0.0085 % / 0.8065 % ||T1||/||T2|| : 11.0318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.319086 | | 3 1 | 3 2 | 14 | | 0.931357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.018796 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018707 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.035852 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036444 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.030390 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.031795 | | 3 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.020557 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.026148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018055 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3160107851 8.5990908878 2 0.6539784807 17.7956597034 3 0.7293845456 19.8475631065 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.254540357137932 @@ 4 2 -6.916572661537687 @@ 4 3 -6.841166596660425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1049 % Double Excitation Contribution : 4.8951 % ||T1||/||T2|| : 4.4078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.971332 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.086927 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.091217 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.085394 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.081127 | | 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.052756 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.061502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0938 % Double Excitation Contribution : 99.9062 % ||T1||/||T2|| : 0.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.029964 | | 4 1 | 3 2 | 7 | | 0.006350 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.006127 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0735 % Double Excitation Contribution : 41.9265 % ||T1||/||T2|| : 1.1769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.646894 | | 4 1 | 3 2 | 7 | | -0.392338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.423275 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.423280 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.133826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.152412 Printed all double excitations greater than 0.129501 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3164255715 8.6103777997 2 0.6536632662 17.7870822797 3 0.7334958073 19.9594362279 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.254125570748407 @@ 4 2 -6.916887876068034 @@ 4 3 -6.837055334974023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1831 % Double Excitation Contribution (+/-): 0.0081 % / 0.8088 % ||T1||/||T2|| : 11.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.990556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.035541 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040540 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.033662 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.039134 | | 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.022323 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.030411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018077 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 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6692 % Double Excitation Contribution (+/-): 0.0075 % / 7.3233 % ||T1||/||T2|| : 3.5554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.769200 | | 4 1 | 3 2 | 7 | | -0.573481 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.181718 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.181720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054151 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.5705511422379868 Iter. 1: Coupled cluster CCSD energy : -7.5792175022507600 Iter. 2: Coupled cluster CCSD energy : -7.5831904218146704 Iter. 3: Coupled cluster CCSD energy : -7.5832327489732876 Iter. 4: Coupled cluster CCSD energy : -7.5832704255380676 Iter. 5: Coupled cluster CCSD energy : -7.5832995515373760 Iter. 6: Coupled cluster CCSD energy : -7.5833081065250019 Iter. 7: Coupled cluster CCSD energy : -7.5833119046307047 Iter. 8: Coupled cluster CCSD energy : -7.5833123252883761 Iter. 9: Coupled cluster CCSD energy : -7.5833122872831700 Iter. 10: Coupled cluster CCSD energy : -7.5833121718552521 Iter. 11: Coupled cluster CCSD energy : -7.5833121057514097 Iter. 12: Coupled cluster CCSD energy : -7.5833121364393588 Iter. 13: Coupled cluster CCSD energy : -7.5833121565661168 Iter. 14: Coupled cluster CCSD energy : -7.5833121606854705 CCSD energy converged to within 0.10D-07 is -7.583312160685 Final 2-norm of the CC vector function: 3.37822665D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5181075030 Total RSTAR energy: -7.5705511422 Total CCSD energy: -7.5833121607 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0925346174 2.5179950279 2 0.2136456475 5.8135937995 3 0.2252154333 6.1284236843 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.490777543245388 @@ 1 2 -7.369666513162792 @@ 1 3 -7.358096727429332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3305 % Double Excitation Contribution : 8.6695 % ||T1||/||T2|| : 3.2457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.833623 | | 1 1 | 2 2 | 24 | | -0.232793 | | 1 1 | 3 2 | 25 | | -0.366308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.105271 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.134904 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.111228 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.111074 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.096038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.191134 Printed all double excitations greater than 0.058888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9112 % Double Excitation Contribution : 10.0888 % ||T1||/||T2|| : 2.9853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.877133 | | 1 1 | 3 2 | 25 | | -0.280488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.102140 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.130086 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.101788 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.168153 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.189643 Printed all double excitations greater than 0.063526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9211 % Double Excitation Contribution : 9.0789 % ||T1||/||T2|| : 3.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.429460 | | 1 1 | 3 2 | 25 | | 0.800573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.070820 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.100528 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.079822 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.106336 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.094054 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.110920 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.094956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.190705 Printed all double excitations greater than 0.060263 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0765618147 2.0833529544 2 0.1921902691 5.2297632532 3 0.2243017941 6.1035622969 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.506750346029496 @@ 1 2 -7.391121891610368 @@ 1 3 -7.359010366635243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9375 % Double Excitation Contribution (+/-): 0.0139 % / 1.0485 % ||T1||/||T2|| : 9.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.824316 | | 1 1 | 2 2 | 24 | | -0.342320 | | 1 1 | 3 2 | 25 | | -0.325022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.031991 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.036825 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.042789 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025026 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.041489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0058 % / 2.0751 % ||T1||/||T2|| : 6.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.259342 | | 1 1 | 2 2 | 24 | | 0.785389 | | 1 1 | 3 2 | 25 | | -0.367254 | | 1 1 | 6 2 | 28 | | 0.343903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.074677 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.043523 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.030026 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.038252 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.040896 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.043957 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.031896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4541 % Double Excitation Contribution (+/-): 0.0092 % / 2.5367 % ||T1||/||T2|| : 6.1869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.460474 | | 1 1 | 3 2 | 25 | | 0.820857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.049785 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.056231 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.035871 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.048965 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035271 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.055843 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.048541 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.058326 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.047708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031912 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1427883493 3.8854686341 2 0.2343591756 6.3772375699 3 0.3139332693 8.5425588084 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.440523811365000 @@ 2 2 -7.348952985103981 @@ 2 3 -7.269378891340024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2211 % Double Excitation Contribution : 10.7789 % ||T1||/||T2|| : 2.8770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.737448 | | 2 1 | 2 2 | 13 | | -0.561388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.112874 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110193 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.096142 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.113667 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.093952 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091993 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.082678 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078559 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076120 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0613 % Double Excitation Contribution : 9.9387 % ||T1||/||T2|| : 3.0103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.586449 | | 2 1 | 2 2 | 13 | | 0.708668 | | 2 1 | 4 2 | 15 | | 0.225289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.083048 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.092816 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.069350 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.104773 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074986 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.102184 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094444 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.090108 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098339 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.088116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.189801 Printed all double excitations greater than 0.063051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0568 % Double Excitation Contribution : 10.9432 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.929039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.128663 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.142145 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.111779 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.165212 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.188740 Printed all double excitations greater than 0.066161 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1171605960 3.1881019925 2 0.2252894491 6.1304377570 3 0.3000063844 8.1635889914 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.466151564668666 @@ 2 2 -7.358022711618897 @@ 2 3 -7.283305776282449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4338 % Double Excitation Contribution (+/-): 0.0095 % / 1.5566 % ||T1||/||T2|| : 7.9278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.660223 | | 2 1 | 2 2 | 13 | | 0.651127 | | 2 1 | 3 2 | 14 | | 0.241132 | | 2 1 | 4 2 | 15 | | 0.237548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038956 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041238 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033932 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044225 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035213 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031864 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034031 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028091 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034493 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4576 % Double Excitation Contribution (+/-): 0.0073 % / 2.5351 % ||T1||/||T2|| : 6.1914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.720944 | | 2 1 | 2 2 | 13 | | 0.597965 | | 2 1 | 4 2 | 15 | | 0.257248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.055699 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.057059 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.047983 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.065118 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050717 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035756 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037913 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.037472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5556 % Double Excitation Contribution (+/-): 0.0077 % / 2.4367 % ||T1||/||T2|| : 6.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.297281 | | 2 1 | 3 2 | 14 | | 0.930007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.068352 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062947 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.051875 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063666 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031269 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1427883493 3.8854686341 2 0.2343591756 6.3772375699 3 0.3139332693 8.5425588084 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.440523811365000 @@ 3 2 -7.348952985103980 @@ 3 3 -7.269378891340028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2211 % Double Excitation Contribution : 10.7789 % ||T1||/||T2|| : 2.8770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.737448 | | 3 1 | 2 2 | 13 | | -0.561388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.112874 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110193 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.096142 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.113667 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.093952 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091993 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.082678 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078559 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076120 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0613 % Double Excitation Contribution : 9.9387 % ||T1||/||T2|| : 3.0103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.586449 | | 3 1 | 2 2 | 13 | | 0.708668 | | 3 1 | 4 2 | 15 | | 0.225289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.083048 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.092816 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.069350 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.104773 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074986 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.102184 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094444 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.090108 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098339 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.088116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.189801 Printed all double excitations greater than 0.063051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0568 % Double Excitation Contribution : 10.9432 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.929039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.128663 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.142145 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.111779 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.165212 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.188740 Printed all double excitations greater than 0.066161 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1171605960 3.1881019925 2 0.2252894491 6.1304377570 3 0.3000063844 8.1635889914 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.466151564668666 @@ 3 2 -7.358022711618896 @@ 3 3 -7.283305776282449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4338 % Double Excitation Contribution (+/-): 0.0095 % / 1.5566 % ||T1||/||T2|| : 7.9278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.660223 | | 3 1 | 2 2 | 13 | | 0.651127 | | 3 1 | 3 2 | 14 | | 0.241132 | | 3 1 | 4 2 | 15 | | 0.237548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038956 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041238 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033932 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044225 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035213 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031864 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034031 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028091 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034493 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4576 % Double Excitation Contribution (+/-): 0.0073 % / 2.5351 % ||T1||/||T2|| : 6.1914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.720944 | | 3 1 | 2 2 | 13 | | 0.597965 | | 3 1 | 4 2 | 15 | | 0.257248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.055699 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.057059 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.047983 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.065118 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050717 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035756 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037913 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.037472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5556 % Double Excitation Contribution (+/-): 0.0077 % / 2.4367 % ||T1||/||T2|| : 6.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.297281 | | 3 1 | 3 2 | 14 | | 0.930007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.068352 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062947 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.051875 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063666 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031269 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3071551563 8.3581169704 2 0.4566294092 12.4255182943 3 0.5936673782 16.1545111200 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.276157004376024 @@ 4 2 -7.126682751523739 @@ 4 3 -6.989644782527518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2688 % Double Excitation Contribution : 11.7312 % ||T1||/||T2|| : 2.7430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.934692 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.069245 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.128421 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.132205 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.112032 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.141568 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.113076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.187903 Printed all double excitations greater than 0.068502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6566 % Double Excitation Contribution : 97.3434 % ||T1||/||T2|| : 0.1652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.108945 | | 4 1 | 2 2 | 6 | | 0.064511 | | 4 1 | 3 2 | 7 | | 0.102208 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.278964 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.362644 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.199765 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.362644 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.424492 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.211625 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.211625 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.199765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8467 Printed all single excitations greater than 0.032598 Printed all double excitations greater than 0.197325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0484 % Double Excitation Contribution : 97.9516 % ||T1||/||T2|| : 0.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.031073 | | 4 1 | 2 2 | 6 | | 0.089118 | | 4 1 | 3 2 | 7 | | 0.107378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.464880 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.239995 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.239986 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.468189 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.259101 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.259101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8398 Printed all single excitations greater than 0.028625 Printed all double excitations greater than 0.197941 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3082565786 8.3880881951 2 0.4443774654 12.0921259444 3 0.5759954417 15.6736332672 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.275055582100299 @@ 4 2 -7.138934695317309 @@ 4 3 -7.007316718989070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4258 % Double Excitation Contribution (+/-): 0.0073 % / 2.5669 % ||T1||/||T2|| : 6.1520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.981955 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.067833 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069345 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.058162 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.074381 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197409 Printed all double excitations greater than 0.032089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0210 % / 99.9790 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.277536 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.367294 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203261 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.367294 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.446402 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.227816 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.213835 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.227816 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203261 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.213835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9077 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 : 15.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4266 % Double Excitation Contribution (+/-): 0.0106 % / 99.5628 % ||T1||/||T2|| : 0.0655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.021038 | | 4 1 | 2 2 | 6 | | 0.053260 | | 4 1 | 3 2 | 7 | | 0.031280 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.506117 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.225386 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.376765 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.506117 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.225386 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.376765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.013063 Printed all double excitations greater than 0.199573 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.5833121606854705 Iter. 1: Coupled cluster CC3 energy : -7.5835870236426048 Iter. 2: Coupled cluster CC3 energy : -7.5836484422903947 Iter. 3: Coupled cluster CC3 energy : -7.5836743578423578 Iter. 4: Coupled cluster CC3 energy : -7.5836772941091475 Iter. 5: Coupled cluster CC3 energy : -7.5836761968890363 Iter. 6: Coupled cluster CC3 energy : -7.5836758770624835 Iter. 7: Coupled cluster CC3 energy : -7.5836762879065969 Iter. 8: Coupled cluster CC3 energy : -7.5836763943073393 Iter. 9: Coupled cluster CC3 energy : -7.5836763962507714 CC3 energy converged to within 0.10D-07 is -7.583676396251 Final 2-norm of the CC vector function: 1.10160003D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5181075030 Total RSTAR energy: -7.5833121607 Total CC3 energy: -7.5836763963 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.225215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0916899703 2.4950110107 2 0.2128029598 5.7906630993 3 0.2246040501 6.1117871018 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.491986425926281 @@ 1 2 -7.370873436483019 @@ 1 3 -7.359072346173938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8759 % Double Excitation Contribution : 9.1241 % ||T1||/||T2|| : 3.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.831569 | | 1 1 | 2 2 | 24 | | -0.233449 | | 1 1 | 3 2 | 25 | | -0.364399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.108969 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.139258 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.114213 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113896 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.097649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.190658 Printed all double excitations greater than 0.060412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5193 % Double Excitation Contribution : 10.4807 % ||T1||/||T2|| : 2.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.873666 | | 1 1 | 3 2 | 25 | | -0.285021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.105825 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.132991 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.103675 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.171377 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.189229 Printed all double excitations greater than 0.064748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5773 % Double Excitation Contribution : 9.4227 % ||T1||/||T2|| : 3.1004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.428179 | | 1 1 | 3 2 | 25 | | 0.799224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.072887 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.103130 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.081235 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.109071 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.096110 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.112904 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.096199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.190344 Printed all double excitations greater than 0.061393 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= 0.224604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091690 2.495013 2 0.212803 5.790665 3 0.224604 6.111789 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 -7.359072282401845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8759 % Double Excitation Contribution : 9.1241 % ||T1||/||T2|| : 3.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.831569 | | 1 1 | 2 2 | 24 | | -0.233449 | | 1 1 | 3 2 | 25 | | -0.364399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.108969 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.139258 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.114213 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113896 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.097649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.190658 Printed all double excitations greater than 0.060412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5193 % Double Excitation Contribution : 10.4807 % ||T1||/||T2|| : 2.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.873666 | | 1 1 | 3 2 | 25 | | -0.285020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.105825 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.132991 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.103675 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.171377 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.189229 Printed all double excitations greater than 0.064748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5773 % Double Excitation Contribution : 9.4227 % ||T1||/||T2|| : 3.1004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.428179 | | 1 1 | 3 2 | 25 | | 0.799224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.072887 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.103130 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.081235 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.109071 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.096110 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.112905 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.096199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.190344 Printed all double excitations greater than 0.061393 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= 0.212803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091692 2.495058 2 0.212804 5.790705 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.370871901956646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8759 % Double Excitation Contribution : 9.1241 % ||T1||/||T2|| : 3.1560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.831570 | | 1 1 | 2 2 | 24 | | -0.233445 | | 1 1 | 3 2 | 25 | | -0.364400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.108969 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.139257 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.114213 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113896 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.097649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.190658 Printed all double excitations greater than 0.060412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5193 % Double Excitation Contribution : 10.4807 % ||T1||/||T2|| : 2.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.873667 | | 1 1 | 3 2 | 25 | | -0.285019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.105826 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.132991 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.103675 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.171377 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.189229 Printed all double excitations greater than 0.064748 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091711 2.495595 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.491964973616754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8841 % Double Excitation Contribution : 9.1159 % ||T1||/||T2|| : 3.1575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.831611 | | 1 1 | 2 2 | 24 | | -0.233448 | | 1 1 | 3 2 | 25 | | -0.364417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.108897 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.139177 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.114156 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113854 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.097630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.190666 Printed all double excitations greater than 0.060385 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.224302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0764656990 2.0807375151 2 0.1916910799 5.2161796260 3 0.2236523346 6.0858896057 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.507210697225087 @@ 1 2 -7.391985316306751 @@ 1 3 -7.360024061670229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8938 % Double Excitation Contribution (+/-): 0.0145 % / 1.0916 % ||T1||/||T2|| : 9.4552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.824634 | | 1 1 | 2 2 | 24 | | -0.341104 | | 1 1 | 3 2 | 25 | | -0.325672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032946 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037673 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.043670 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025649 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.042045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8228 % Double Excitation Contribution (+/-): 0.0060 % / 2.1712 % ||T1||/||T2|| : 6.7030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.256729 | | 1 1 | 2 2 | 24 | | 0.786526 | | 1 1 | 3 2 | 25 | | -0.365913 | | 1 1 | 6 2 | 28 | | 0.343682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.077088 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044651 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.031360 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.039146 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041683 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044584 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3337 % Double Excitation Contribution (+/-): 0.0097 % / 2.6566 % ||T1||/||T2|| : 6.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.459987 | | 1 1 | 3 2 | 25 | | 0.820279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.051090 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.058645 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.036612 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.050066 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035839 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.057419 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049687 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.059594 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.048380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032658 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= 0.223652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076466 2.080737 2 0.191691 5.216180 3 0.223652 6.085890 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 -7.360024051105849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8938 % Double Excitation Contribution (+/-): 0.0145 % / 1.0916 % ||T1||/||T2|| : 9.4552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.824634 | | 1 1 | 2 2 | 24 | | -0.341104 | | 1 1 | 3 2 | 25 | | -0.325672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032946 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037673 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.043670 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025649 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.042045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8228 % Double Excitation Contribution (+/-): 0.0060 % / 2.1712 % ||T1||/||T2|| : 6.7030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.256729 | | 1 1 | 2 2 | 24 | | 0.786526 | | 1 1 | 3 2 | 25 | | -0.365913 | | 1 1 | 6 2 | 28 | | 0.343682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.077088 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044651 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.031360 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.039146 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041683 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044584 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3337 % Double Excitation Contribution (+/-): 0.0097 % / 2.6566 % ||T1||/||T2|| : 6.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.459987 | | 1 1 | 3 2 | 25 | | 0.820279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.051090 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.058645 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.036612 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.050066 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035839 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.057419 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049687 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.059594 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.048380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032658 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= 0.191691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076465 2.080716 2 0.191692 5.216201 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.391984542699259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8938 % Double Excitation Contribution (+/-): 0.0145 % / 1.0916 % ||T1||/||T2|| : 9.4552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.824634 | | 1 1 | 2 2 | 24 | | -0.341105 | | 1 1 | 3 2 | 25 | | -0.325672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032946 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037673 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.043670 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025649 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.042045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8228 % Double Excitation Contribution (+/-): 0.0060 % / 2.1712 % ||T1||/||T2|| : 6.7030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.256728 | | 1 1 | 2 2 | 24 | | 0.786526 | | 1 1 | 3 2 | 25 | | -0.365912 | | 1 1 | 6 2 | 28 | | 0.343682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.077088 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044651 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.031360 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.039146 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041683 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044584 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029511 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.076465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076462 2.080645 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.507214094346036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8938 % Double Excitation Contribution (+/-): 0.0145 % / 1.0916 % ||T1||/||T2|| : 9.4552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.824634 | | 1 1 | 2 2 | 24 | | -0.341105 | | 1 1 | 3 2 | 25 | | -0.325672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032946 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037673 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.043670 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025649 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.042045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021035 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.313933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1419248585 3.8619718532 2 0.2336401161 6.3576709657 3 0.3131741023 8.5219008211 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.441751537764982 @@ 2 2 -7.350036280164186 @@ 2 3 -7.270502293994745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7492 % Double Excitation Contribution : 11.2508 % ||T1||/||T2|| : 2.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.735088 | | 2 1 | 2 2 | 13 | | -0.560250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116575 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112898 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097897 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115793 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094967 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095398 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085129 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080130 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077876 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.188414 Printed all double excitations greater than 0.067084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6411 % Double Excitation Contribution : 10.3589 % ||T1||/||T2|| : 2.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.585843 | | 2 1 | 2 2 | 13 | | 0.706376 | | 2 1 | 4 2 | 15 | | 0.224667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085408 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094868 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070731 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106737 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076004 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106069 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097015 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091920 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100243 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189358 Printed all double excitations greater than 0.064370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6165 % Double Excitation Contribution : 11.3835 % ||T1||/||T2|| : 2.7901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.926416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.133476 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.145857 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.114009 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.168294 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.188273 Printed all double excitations greater than 0.067479 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= 0.313174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141925 3.861975 2 0.233640 6.357674 3 0.313174 8.521904 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 -7.270502190065962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7492 % Double Excitation Contribution : 11.2508 % ||T1||/||T2|| : 2.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.735089 | | 2 1 | 2 2 | 13 | | -0.560250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116575 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112898 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097897 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115793 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094967 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095398 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085129 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080130 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077876 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.188414 Printed all double excitations greater than 0.067084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6411 % Double Excitation Contribution : 10.3589 % ||T1||/||T2|| : 2.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.585842 | | 2 1 | 2 2 | 13 | | 0.706376 | | 2 1 | 4 2 | 15 | | 0.224667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085408 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094868 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070731 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106737 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076004 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106069 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097015 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091920 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100243 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189358 Printed all double excitations greater than 0.064370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6165 % Double Excitation Contribution : 11.3835 % ||T1||/||T2|| : 2.7901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.926416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.133476 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.145857 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.114009 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.168294 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.188273 Printed all double excitations greater than 0.067479 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= 0.233640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141938 3.862326 2 0.233651 6.357967 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.350025410533873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7492 % Double Excitation Contribution : 11.2508 % ||T1||/||T2|| : 2.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.735095 | | 2 1 | 2 2 | 13 | | -0.560242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116576 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112899 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097898 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115794 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094968 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095396 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085128 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080129 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077875 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.188414 Printed all double excitations greater than 0.067084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6412 % Double Excitation Contribution : 10.3588 % ||T1||/||T2|| : 2.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.585834 | | 2 1 | 2 2 | 13 | | 0.706383 | | 2 1 | 4 2 | 15 | | 0.224668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085406 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094867 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070729 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106736 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076002 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106070 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097016 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091921 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100244 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189358 Printed all double excitations greater than 0.064370 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141952 3.862719 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.441724072518054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7598 % Double Excitation Contribution : 11.2402 % ||T1||/||T2|| : 2.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.735147 | | 2 1 | 2 2 | 13 | | -0.560270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116482 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112826 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097845 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115750 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094954 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095322 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085078 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080087 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077852 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.188425 Printed all double excitations greater than 0.067053 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.300006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1168062154 3.1784588049 2 0.2246580412 6.1132562760 3 0.2994198387 8.1476282696 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.466870180866690 @@ 2 2 -7.359018355011916 @@ 2 3 -7.284256557598939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3539 % Double Excitation Contribution (+/-): 0.0099 % / 1.6361 % ||T1||/||T2|| : 7.7299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.660620 | | 2 1 | 2 2 | 13 | | 0.650452 | | 2 1 | 3 2 | 14 | | 0.240762 | | 2 1 | 4 2 | 15 | | 0.237056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3474 % Double Excitation Contribution (+/-): 0.0076 % / 2.6450 % ||T1||/||T2|| : 6.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.719231 | | 2 1 | 2 2 | 13 | | 0.599073 | | 2 1 | 4 2 | 15 | | 0.257452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048956 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4377 % Double Excitation Contribution (+/-): 0.0081 % / 2.5542 % ||T1||/||T2|| : 6.1666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.296303 | | 2 1 | 3 2 | 14 | | 0.929682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.070979 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.064725 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.053033 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.065098 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032015 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= 0.299420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116806 3.178459 2 0.224658 6.113257 3 0.299420 8.147629 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 -7.284256548055319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3539 % Double Excitation Contribution (+/-): 0.0099 % / 1.6361 % ||T1||/||T2|| : 7.7299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.660620 | | 2 1 | 2 2 | 13 | | 0.650452 | | 2 1 | 3 2 | 14 | | 0.240762 | | 2 1 | 4 2 | 15 | | 0.237056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3474 % Double Excitation Contribution (+/-): 0.0076 % / 2.6450 % ||T1||/||T2|| : 6.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.719231 | | 2 1 | 2 2 | 13 | | 0.599073 | | 2 1 | 4 2 | 15 | | 0.257452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048956 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4377 % Double Excitation Contribution (+/-): 0.0081 % / 2.5542 % ||T1||/||T2|| : 6.1666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.296303 | | 2 1 | 3 2 | 14 | | 0.929682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.070979 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.064725 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.053033 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.065098 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032015 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= 0.224658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116807 3.178492 2 0.224660 6.113302 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.359016663042677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3539 % Double Excitation Contribution (+/-): 0.0099 % / 1.6361 % ||T1||/||T2|| : 7.7298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.660620 | | 2 1 | 2 2 | 13 | | 0.650452 | | 2 1 | 3 2 | 14 | | 0.240762 | | 2 1 | 4 2 | 15 | | 0.237056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3474 % Double Excitation Contribution (+/-): 0.0076 % / 2.6450 % ||T1||/||T2|| : 6.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.719232 | | 2 1 | 2 2 | 13 | | 0.599072 | | 2 1 | 4 2 | 15 | | 0.257452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048957 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032574 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116809 3.178540 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.466867214189193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3539 % Double Excitation Contribution (+/-): 0.0099 % / 1.6361 % ||T1||/||T2|| : 7.7298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.660620 | | 2 1 | 2 2 | 13 | | 0.650452 | | 2 1 | 3 2 | 14 | | 0.240762 | | 2 1 | 4 2 | 15 | | 0.237056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025660 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.313933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1419248585 3.8619718532 2 0.2336401161 6.3576709657 3 0.3131741023 8.5219008211 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.441751537764982 @@ 3 2 -7.350036280164182 @@ 3 3 -7.270502293994748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7492 % Double Excitation Contribution : 11.2508 % ||T1||/||T2|| : 2.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.735088 | | 3 1 | 2 2 | 13 | | -0.560250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116575 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112898 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097897 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115793 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094967 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095398 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085129 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080130 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077876 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.188414 Printed all double excitations greater than 0.067084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6411 % Double Excitation Contribution : 10.3589 % ||T1||/||T2|| : 2.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.585843 | | 3 1 | 2 2 | 13 | | 0.706376 | | 3 1 | 4 2 | 15 | | 0.224667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085408 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094868 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070731 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106737 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076004 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106069 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097015 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091920 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100243 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189358 Printed all double excitations greater than 0.064370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6165 % Double Excitation Contribution : 11.3835 % ||T1||/||T2|| : 2.7901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.926416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.133476 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.145857 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.114009 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.168294 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.188273 Printed all double excitations greater than 0.067479 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= 0.313174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141925 3.861975 2 0.233640 6.357674 3 0.313174 8.521904 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 -7.270502190065963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7492 % Double Excitation Contribution : 11.2508 % ||T1||/||T2|| : 2.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.735089 | | 3 1 | 2 2 | 13 | | -0.560250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116575 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112898 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097897 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115793 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094967 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095398 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085129 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080130 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077876 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.188414 Printed all double excitations greater than 0.067084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6411 % Double Excitation Contribution : 10.3589 % ||T1||/||T2|| : 2.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.585842 | | 3 1 | 2 2 | 13 | | 0.706376 | | 3 1 | 4 2 | 15 | | 0.224667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085408 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094868 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070731 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106737 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076004 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106069 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097015 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091920 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100243 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189358 Printed all double excitations greater than 0.064370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6165 % Double Excitation Contribution : 11.3835 % ||T1||/||T2|| : 2.7901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.926416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.133476 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.145857 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.114009 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.168294 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.188273 Printed all double excitations greater than 0.067479 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= 0.233640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141938 3.862326 2 0.233651 6.357967 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.350025410533870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7492 % Double Excitation Contribution : 11.2508 % ||T1||/||T2|| : 2.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.735095 | | 3 1 | 2 2 | 13 | | -0.560242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116576 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112899 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097898 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115794 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094968 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095396 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085128 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080129 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077875 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.188414 Printed all double excitations greater than 0.067084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6412 % Double Excitation Contribution : 10.3588 % ||T1||/||T2|| : 2.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.585834 | | 3 1 | 2 2 | 13 | | 0.706383 | | 3 1 | 4 2 | 15 | | 0.224668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085406 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094867 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070729 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106736 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076002 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106070 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097016 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091921 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100244 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189358 Printed all double excitations greater than 0.064370 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141952 3.862719 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.441724072518054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7598 % Double Excitation Contribution : 11.2402 % ||T1||/||T2|| : 2.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.735147 | | 3 1 | 2 2 | 13 | | -0.560270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116482 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112826 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097845 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115750 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094954 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095322 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085078 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080087 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077852 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.188425 Printed all double excitations greater than 0.067053 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.300006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1168062154 3.1784588049 2 0.2246580412 6.1132562760 3 0.2994198387 8.1476282696 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.466870180866691 @@ 3 2 -7.359018355011913 @@ 3 3 -7.284256557598940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3539 % Double Excitation Contribution (+/-): 0.0099 % / 1.6361 % ||T1||/||T2|| : 7.7299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.660620 | | 3 1 | 2 2 | 13 | | 0.650452 | | 3 1 | 3 2 | 14 | | 0.240762 | | 3 1 | 4 2 | 15 | | 0.237056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3474 % Double Excitation Contribution (+/-): 0.0076 % / 2.6450 % ||T1||/||T2|| : 6.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.719231 | | 3 1 | 2 2 | 13 | | 0.599073 | | 3 1 | 4 2 | 15 | | 0.257452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048956 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4377 % Double Excitation Contribution (+/-): 0.0081 % / 2.5542 % ||T1||/||T2|| : 6.1666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.296303 | | 3 1 | 3 2 | 14 | | 0.929682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.070979 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.064725 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.053033 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.065098 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032015 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= 0.299420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116806 3.178459 2 0.224658 6.113257 3 0.299420 8.147629 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 -7.284256548055321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3539 % Double Excitation Contribution (+/-): 0.0099 % / 1.6361 % ||T1||/||T2|| : 7.7299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.660620 | | 3 1 | 2 2 | 13 | | 0.650452 | | 3 1 | 3 2 | 14 | | 0.240762 | | 3 1 | 4 2 | 15 | | 0.237056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3474 % Double Excitation Contribution (+/-): 0.0076 % / 2.6450 % ||T1||/||T2|| : 6.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.719231 | | 3 1 | 2 2 | 13 | | 0.599073 | | 3 1 | 4 2 | 15 | | 0.257452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048956 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4377 % Double Excitation Contribution (+/-): 0.0081 % / 2.5542 % ||T1||/||T2|| : 6.1666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.296303 | | 3 1 | 3 2 | 14 | | 0.929682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.070979 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.064725 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.053033 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.065098 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032015 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= 0.224658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116807 3.178492 2 0.224660 6.113302 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.359016663042674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3539 % Double Excitation Contribution (+/-): 0.0099 % / 1.6361 % ||T1||/||T2|| : 7.7298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.660620 | | 3 1 | 2 2 | 13 | | 0.650452 | | 3 1 | 3 2 | 14 | | 0.240762 | | 3 1 | 4 2 | 15 | | 0.237056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3474 % Double Excitation Contribution (+/-): 0.0076 % / 2.6450 % ||T1||/||T2|| : 6.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.719232 | | 3 1 | 2 2 | 13 | | 0.599072 | | 3 1 | 4 2 | 15 | | 0.257452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048957 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032574 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116809 3.178540 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.466867214189192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3539 % Double Excitation Contribution (+/-): 0.0099 % / 1.6361 % ||T1||/||T2|| : 7.7298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.660620 | | 3 1 | 2 2 | 13 | | 0.650452 | | 3 1 | 3 2 | 14 | | 0.240762 | | 3 1 | 4 2 | 15 | | 0.237056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025660 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.593667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3062710265 8.3340585739 2 0.4450948955 12.1116482122 3 0.5821661618 15.8415471019 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.277405369770204 @@ 4 2 -7.138581500718845 @@ 4 3 -7.001510234483740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7024 % Double Excitation Contribution : 12.2976 % ||T1||/||T2|| : 2.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.931605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.073265 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.131831 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134918 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113457 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.143781 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.113920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.187299 Printed all double excitations greater than 0.070136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5935 % Double Excitation Contribution : 97.4065 % ||T1||/||T2|| : 0.1632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.113605 | | 4 1 | 2 2 | 6 | | 0.060773 | | 4 1 | 3 2 | 7 | | 0.096180 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.280568 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.364441 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.200804 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.364441 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.425932 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.208423 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.208423 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.200804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8480 Printed all single excitations greater than 0.032209 Printed all double excitations greater than 0.197389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7445 % Double Excitation Contribution : 98.2555 % ||T1||/||T2|| : 0.1332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.029740 | | 4 1 | 2 2 | 6 | | 0.081811 | | 4 1 | 3 2 | 7 | | 0.099113 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.465730 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.238848 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.238836 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.474428 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.261196 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.261196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8426 Printed all single excitations greater than 0.026416 Printed all double excitations greater than 0.198248 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= 0.582166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306273 8.334114 2 0.445123 12.112410 3 0.582195 15.842320 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.001481834128782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7028 % Double Excitation Contribution : 12.2972 % ||T1||/||T2|| : 2.6706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.931607 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.073256 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.131834 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134920 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113459 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.143783 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.113922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.187300 Printed all double excitations greater than 0.070135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5932 % Double Excitation Contribution : 97.4068 % ||T1||/||T2|| : 0.1632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.113589 | | 4 1 | 2 2 | 6 | | 0.060776 | | 4 1 | 3 2 | 7 | | 0.096183 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.280562 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.364439 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.200801 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.364439 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.425941 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.208427 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.208426 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.200801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8480 Printed all single excitations greater than 0.032207 Printed all double excitations greater than 0.197390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7444 % Double Excitation Contribution : 98.2556 % ||T1||/||T2|| : 0.1332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.029739 | | 4 1 | 2 2 | 6 | | 0.081810 | | 4 1 | 3 2 | 7 | | 0.099112 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.465734 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.238854 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.238841 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.474422 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.261193 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.261194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8426 Printed all single excitations greater than 0.026416 Printed all double excitations greater than 0.198248 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= 0.445123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306297 8.334760 2 0.445445 12.121178 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= 0.445445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306297 8.334758 2 0.445444 12.121158 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.138232017030754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7155 % Double Excitation Contribution : 12.2845 % ||T1||/||T2|| : 2.6721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.931678 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.073129 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.131777 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134871 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113435 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.143757 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.113924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187313 Printed all double excitations greater than 0.070098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5934 % Double Excitation Contribution : 97.4066 % ||T1||/||T2|| : 0.1632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.113425 | | 4 1 | 2 2 | 6 | | 0.060871 | | 4 1 | 3 2 | 7 | | 0.096323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.280494 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.364376 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.200793 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.364376 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.425897 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.208506 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.208506 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.200794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8480 Printed all single excitations greater than 0.032208 Printed all double excitations greater than 0.197390 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306320 8.335379 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.277356838191102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7280 % Double Excitation Contribution : 12.2720 % ||T1||/||T2|| : 2.6737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.931744 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.073071 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.131670 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134788 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113382 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.143695 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.113898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187326 Printed all double excitations greater than 0.070063 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.575995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3076188286 8.3707341363 2 0.4325559935 11.7704473313 3 0.5642337531 15.3535814406 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.276057567610833 @@ 4 2 -7.151120402754665 @@ 4 3 -7.019442643123398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3050 % Double Excitation Contribution (+/-): 0.0077 % / 2.6873 % ||T1||/||T2|| : 6.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.981357 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.070357 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.071314 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.059509 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.075993 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0202 % / 99.9798 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.278615 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.368859 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204362 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.368859 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.448561 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.225042 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.215311 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.225042 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204362 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.215311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9102 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 : 15.3536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3707 % Double Excitation Contribution (+/-): 0.0104 % / 99.6189 % ||T1||/||T2|| : 0.0610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.019982 | | 4 1 | 2 2 | 6 | | 0.049710 | | 4 1 | 3 2 | 7 | | 0.028791 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.507885 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.221791 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.377925 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.507885 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.221791 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.377925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.012177 Printed all double excitations greater than 0.199629 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= 0.564234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307619 8.370740 2 0.432585 11.771241 3 0.564263 15.354383 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.019413178159454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3050 % Double Excitation Contribution (+/-): 0.0077 % / 2.6873 % ||T1||/||T2|| : 6.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.981357 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.070357 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.071314 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.059509 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.075993 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0202 % / 99.9798 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.278615 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.368859 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204362 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.368859 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.448561 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.225042 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.215311 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.225042 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204362 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.215311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9102 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 : 15.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3707 % Double Excitation Contribution (+/-): 0.0104 % / 99.6189 % ||T1||/||T2|| : 0.0610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.019981 | | 4 1 | 2 2 | 6 | | 0.049710 | | 4 1 | 3 2 | 7 | | 0.028791 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.507885 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.221791 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.377925 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.507885 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.221791 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.377925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.012177 Printed all double excitations greater than 0.199629 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= 0.432585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307621 8.370803 2 0.432900 11.779821 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= 0.432900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307621 8.370803 2 0.432900 11.779801 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.150776653020604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3050 % Double Excitation Contribution (+/-): 0.0077 % / 2.6873 % ||T1||/||T2|| : 6.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.981357 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.070357 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.071314 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.059509 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.075993 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0202 % / 99.9798 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.278558 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.368800 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204346 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.368800 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.448500 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.225108 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.215290 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.225108 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204346 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.215290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9101 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= 0.307621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307644 8.371431 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.276031962687754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3088 % Double Excitation Contribution (+/-): 0.0077 % / 2.6835 % ||T1||/||T2|| : 6.0131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.981376 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.070273 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.071246 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.059464 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.075948 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032810 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.5181075030 Total MP2 energy: -7.5703774626 Total CC2 energy: -7.5705511422 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0986261 | 2.68375 | 21645.927 | 96.99 | | ^1A1 | 2 | 0.2209457 | 6.01224 | 48491.977 | 95.83 | | ^1A1 | 3 | 0.2295285 | 6.24579 | 50375.682 | 95.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0759488 | 2.06667 | 16668.833 | 99.56 | | ^3A1 | 2 | 0.1953185 | 5.31489 | 42867.456 | 99.20 | | ^3A1 | 3 | 0.2292350 | 6.23780 | 50311.273 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1508836 | 4.10575 | 33115.122 | 95.61 | | ^1B1 | 2 | 0.2393812 | 6.51389 | 52538.090 | 95.37 | | ^1B1 | 3 | 0.3235113 | 8.80319 | 71002.521 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1188363 | 3.23370 | 26081.553 | 99.54 | | ^3B1 | 2 | 0.2295649 | 6.24678 | 50383.664 | 98.84 | | ^3B1 | 3 | 0.3064727 | 8.33955 | 67262.981 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1508836 | 4.10575 | 33115.122 | 95.61 | | ^1B2 | 2 | 0.2393812 | 6.51389 | 52538.090 | 95.37 | | ^1B2 | 3 | 0.3235113 | 8.80319 | 71002.521 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1188363 | 3.23370 | 26081.553 | 99.54 | | ^3B2 | 2 | 0.2295649 | 6.24678 | 50383.664 | 98.84 | | ^3B2 | 3 | 0.3064727 | 8.33955 | 67262.981 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3160108 | 8.59909 | 69356.350 | 95.10 | | ^1A2 | 2 | 0.6539785 | 17.79566 | 143531.685 | 0.09 | | ^1A2 | 3 | 0.7293845 | 19.84756 | 160081.403 | 58.07 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3164256 | 8.61038 | 69447.385 | 99.18 | | ^3A2 | 2 | 0.6536633 | 17.78708 | 143462.503 | 0.00 | | ^3A2 | 3 | 0.7334958 | 19.95944 | 160983.720 | 92.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4719250399 2 ^1A1 -7.3496054375 3 ^1A1 -7.3410226440 1 ^3A1 -7.4946023492 2 ^3A1 -7.3752326407 3 ^3A1 -7.3413161131 1 ^1B1 -7.4196675415 2 ^1B1 -7.3311699876 3 ^1B1 -7.2470398507 1 ^3B1 -7.4517148398 2 ^3B1 -7.3409862778 3 ^3B1 -7.2640784475 1 ^1B2 -7.4196675415 2 ^1B2 -7.3311699876 3 ^1B2 -7.2470398507 1 ^3B2 -7.4517148398 2 ^3B2 -7.3409862778 3 ^3B2 -7.2640784475 1 ^1A2 -7.2545403571 2 ^1A2 -6.9165726615 3 ^1A2 -6.8411665967 1 ^3A2 -7.2541255707 2 ^3A2 -6.9168878761 3 ^3A2 -6.8370553350 Total SCF energy: -7.5181075030 Total RSTAR energy: -7.5705511422 Total CCSD energy: -7.5833121607 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0925346 | 2.51800 | 20309.001 | 91.33 | | ^1A1 | 2 | 0.2136456 | 5.81359 | 46889.799 | 89.91 | | ^1A1 | 3 | 0.2252154 | 6.12842 | 49429.074 | 90.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0765618 | 2.08335 | 16803.376 | 98.94 | | ^3A1 | 2 | 0.1921903 | 5.22976 | 42180.888 | 97.92 | | ^3A1 | 3 | 0.2243018 | 6.10356 | 49228.553 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1427883 | 3.88547 | 31338.420 | 89.22 | | ^1B1 | 2 | 0.2343592 | 6.37724 | 51435.893 | 90.06 | | ^1B1 | 3 | 0.3139333 | 8.54256 | 68900.388 | 89.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1171606 | 3.18810 | 25713.778 | 98.43 | | ^3B1 | 2 | 0.2252894 | 6.13044 | 49445.318 | 97.46 | | ^3B1 | 3 | 0.3000064 | 8.16359 | 65843.790 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1427883 | 3.88547 | 31338.420 | 89.22 | | ^1B2 | 2 | 0.2343592 | 6.37724 | 51435.893 | 90.06 | | ^1B2 | 3 | 0.3139333 | 8.54256 | 68900.388 | 89.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1171606 | 3.18810 | 25713.778 | 98.43 | | ^3B2 | 2 | 0.2252894 | 6.13044 | 49445.318 | 97.46 | | ^3B2 | 3 | 0.3000064 | 8.16359 | 65843.790 | 97.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3071552 | 8.35812 | 67412.764 | 88.27 | | ^1A2 | 2 | 0.4566294 | 12.42552 | 100218.570 | 2.66 | | ^1A2 | 3 | 0.5936674 | 16.15451 | 130294.928 | 2.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3082566 | 8.38809 | 67654.498 | 97.43 | | ^3A2 | 2 | 0.4443775 | 12.09213 | 97529.579 | 0.00 | | ^3A2 | 3 | 0.5759954 | 15.67363 | 126416.386 | 0.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4907775432 2 ^1A1 -7.3696665132 3 ^1A1 -7.3580967274 1 ^3A1 -7.5067503460 2 ^3A1 -7.3911218916 3 ^3A1 -7.3590103666 1 ^1B1 -7.4405238114 2 ^1B1 -7.3489529851 3 ^1B1 -7.2693788913 1 ^3B1 -7.4661515647 2 ^3B1 -7.3580227116 3 ^3B1 -7.2833057763 1 ^1B2 -7.4405238114 2 ^1B2 -7.3489529851 3 ^1B2 -7.2693788913 1 ^3B2 -7.4661515647 2 ^3B2 -7.3580227116 3 ^3B2 -7.2833057763 1 ^1A2 -7.2761570044 2 ^1A2 -7.1266827515 3 ^1A2 -6.9896447825 1 ^3A2 -7.2750555821 2 ^3A2 -7.1389346953 3 ^3A2 -7.0073167190 Total SCF energy: -7.5181075030 Total RSTAR energy: -7.5833121607 Total CC3 energy: -7.5836763963 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0917114 | 2.49559 | 20128.330 | 90.88 | | ^1A1 | 2 | 0.2128045 | 5.79070 | 46705.188 | 89.52 | | ^1A1 | 3 | 0.2246041 | 6.11179 | 49294.905 | 90.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0764623 | 2.08065 | 16781.535 | 98.89 | | ^3A1 | 2 | 0.1916919 | 5.21620 | 42071.499 | 97.82 | | ^3A1 | 3 | 0.2236523 | 6.08589 | 49086.016 | 97.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1419523 | 3.86272 | 31154.934 | 88.76 | | ^1B1 | 2 | 0.2336510 | 6.35797 | 51280.463 | 89.64 | | ^1B1 | 3 | 0.3131742 | 8.52190 | 68733.793 | 88.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1168092 | 3.17854 | 25636.652 | 98.35 | | ^3B1 | 2 | 0.2246597 | 6.11330 | 49307.112 | 97.35 | | ^3B1 | 3 | 0.2994198 | 8.14763 | 65715.060 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1419523 | 3.86272 | 31154.934 | 88.76 | | ^1B2 | 2 | 0.2336510 | 6.35797 | 51280.463 | 89.64 | | ^1B2 | 3 | 0.3131742 | 8.52190 | 68733.793 | 88.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1168092 | 3.17854 | 25636.652 | 98.35 | | ^3B2 | 2 | 0.2246597 | 6.11330 | 49307.112 | 97.35 | | ^3B2 | 3 | 0.2994198 | 8.14763 | 65715.060 | 97.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3063196 | 8.33538 | 67229.371 | 87.73 | | ^1A2 | 2 | 0.4454444 | 12.12116 | 97763.740 | 2.59 | | ^1A2 | 3 | 0.5821946 | 15.84232 | 127776.936 | 1.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3076444 | 8.37143 | 67520.148 | 97.31 | | ^3A2 | 2 | 0.4328997 | 11.77980 | 95010.511 | 0.00 | | ^3A2 | 3 | 0.5642632 | 15.35438 | 123841.461 | 0.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4919649736 2 ^1A1 -7.3708719020 3 ^1A1 -7.3590722824 1 ^3A1 -7.5072140943 2 ^3A1 -7.3919845427 3 ^3A1 -7.3600240511 1 ^1B1 -7.4417240725 2 ^1B1 -7.3500254105 3 ^1B1 -7.2705021901 1 ^3B1 -7.4668672142 2 ^3B1 -7.3590166630 3 ^3B1 -7.2842565481 1 ^1B2 -7.4417240725 2 ^1B2 -7.3500254105 3 ^1B2 -7.2705021901 1 ^3B2 -7.4668672142 2 ^3B2 -7.3590166630 3 ^3B2 -7.2842565481 1 ^1A2 -7.2773568382 2 ^1A2 -7.1382320170 3 ^1A2 -7.0014818341 1 ^3A2 -7.2760319627 2 ^3A2 -7.1507766530 3 ^3A2 -7.0194131782 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 679.627 116.324 Date and time (Linux) : Wed Oct 9 17:23:59 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 minutes 20 seconds Total wall time used in DALTON: 1 minute 56 seconds Date and time (Linux) : Wed Oct 9 17:23:59 2019 Host name : nazare079.cluster