************************************************************************ *************** 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) : Sat Jan 18 07:47:57 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 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-pVQZ 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 3.500 ******************************************************************* *********** 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-pVQZ" 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-pVQZ" 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 -0.43961394 Isotope 1 1 : 0.00000000 0.00000000 3.06038606 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- 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 -0.4396139375 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 3.0603860625 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.022955 0.000000 1.000000 0.000000 IC 3.022955 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 167180.47 MHz ( 5.576540 cm-1) @ Nuclear repulsion energy : 0.857142857143 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 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 1.74154425 4.42656367 14.76542705 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.92 seconds Total CPU time used in HERMIT: 2.17 seconds Total wall time used in HERMIT: 0.55 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 -2.480036 -0.574155 -0.173084 -0.076724 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) : Sat Jan 18 07:47:58 2020 Host name : nazare095.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 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** 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 0.84 seconds WALL time used in FORMSUP is 0.25 seconds @ 1 -7.92025507035 7.85D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.965463 @ MULPOP Li 0.68; H -0.68; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97682805508 1.66D-01 -5.66D-02 2 0 0 0 Virial theorem: -V/T = 2.001758 @ MULPOP Li 0.48; H -0.48; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98137132353 2.63D-02 -4.54D-03 2 0 0 0 Virial theorem: -V/T = 2.008854 @ MULPOP Li 0.38; H -0.38; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98155666558 4.82D-03 -1.85D-04 2 0 0 0 Virial theorem: -V/T = 2.009503 @ MULPOP Li 0.35; H -0.35; ----------------------------------------------------------------------------- @ 5 -7.98156846450 1.41D-03 -1.18D-05 2 0 0 0 Virial theorem: -V/T = 2.009425 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 6 -7.98156985494 2.55D-04 -1.39D-06 2 0 0 0 Virial theorem: -V/T = 2.009394 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 7 -7.98156989209 3.81D-05 -3.71D-08 2 0 0 0 Virial theorem: -V/T = 2.009388 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 8 -7.98156989275 3.16D-06 -6.66D-10 2 0 0 0 Virial theorem: -V/T = 2.009388 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 9 -7.98156989276 3.14D-07 -3.16D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.981569892755 3.14D-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 -2.46899312 -0.28748013 -0.00906225 0.04964386 0.05893257 0.13648415 0.16421482 0.17239003 0.23397955 0.30652011 0.39097526 0.40072420 0.45044932 0.50169860 0.55415196 0.63721195 0.71202763 0.81156276 0.95120830 0.98336808 1.19522000 1.22982696 2 B1 0.02760089 0.09577547 0.17237069 0.27449234 0.45453260 0.48190946 0.49288106 0.64600792 0.90364794 0.99307017 1.23422523 1.30193131 1.33238741 1.44103014 1.46200789 1.96340627 2.25337019 2.99335501 4.29170072 4.82766162 3 B2 0.02760089 0.09577547 0.17237069 0.27449234 0.45453260 0.48190946 0.49288106 0.64600792 0.90364794 0.99307017 1.23422523 1.30193131 1.33238741 1.44103014 1.46200789 1.96340627 2.25337019 2.99335501 4.29170072 4.82766162 4 A2 0.16421482 0.45044932 0.50169860 0.98336808 1.22982696 1.23364248 1.34633927 1.95644645 2.46004726 6.30919829 8.44800355 E(LUMO) : -0.00906225 au (symmetry 1) - E(HOMO) : -0.28748013 au (symmetry 1) ------------------------------------------ gap : 0.27841788 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.388 0.393 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.981569892755 @ Nuclear repulsion: 0.857142857143 @ Electronic energy: -8.838712749898 @ Final gradient norm: 0.000000313920 Date and time (Linux) : Sat Jan 18 07:47:58 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 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 1.0021 -0.0052 -0.0069 -0.0533 0.0171 -0.0254 -0.0000 2 Li :s 0.0079 0.1535 -0.1134 0.0436 0.0522 -0.0142 -0.0000 3 Li :s 0.0236 0.0317 -7.5639 -34.5437 10.0486 -20.0658 -0.0000 4 Li :s -0.0053 0.3806 13.3044 61.6929 -17.7994 35.0665 0.0000 5 Li :s 0.0003 0.0422 -2.0540 -6.4188 2.1352 -2.6409 -0.0000 6 Li :pz -0.0199 0.0495 0.0326 -0.0333 -0.0270 0.0229 0.0000 7 Li :pz 0.0400 0.1079 0.1130 0.0449 0.2445 -0.2024 -0.0000 8 Li :pz 0.0031 0.0714 0.0854 -0.7619 -1.3132 1.1179 0.0000 9 Li :pz -0.0007 0.0130 0.4556 0.4896 1.5025 -0.6289 -0.0000 10 Li :dxx -0.0000 -0.0038 0.0250 0.0675 0.0296 0.1867 -0.3955 11 Li :dyy -0.0000 -0.0038 0.0250 0.0675 0.0296 0.1867 0.3955 12 Li :dzz -0.0005 0.0071 -0.0015 0.0711 -0.1158 -0.2967 -0.0000 13 Li :dxx -0.0051 -0.0034 -0.1182 -0.3442 -0.1312 -0.8575 1.7719 14 Li :dyy -0.0051 -0.0034 -0.1182 -0.3442 -0.1312 -0.8575 -1.7719 15 Li :dzz -0.0063 -0.0060 0.0046 -0.3350 0.5635 1.3094 0.0000 16 Li :dxx 0.0005 -0.0344 -1.4403 -6.7432 2.0554 -3.5871 -0.8954 17 Li :dyy 0.0005 -0.0344 -1.4403 -6.7432 2.0554 -3.5871 0.8954 18 Li :dzz 0.0006 -0.0154 -1.5113 -6.7170 1.7312 -4.7893 -0.0000 19 Li :fxxz -0.0026 -0.0010 -0.0014 -0.0098 -0.0210 0.0222 -0.0144 20 Li :fyyz -0.0026 -0.0010 -0.0014 -0.0098 -0.0210 0.0222 0.0144 21 Li :fzzz -0.0027 0.0022 0.0002 -0.0059 -0.0096 0.0153 -0.0000 22 Li :fxxz -0.0035 -0.0026 0.0044 0.0159 0.0378 -0.0640 0.0448 23 Li :fyyz -0.0035 -0.0026 0.0044 0.0159 0.0378 -0.0640 -0.0448 24 Li :fzzz -0.0033 -0.0002 0.0053 0.0191 0.0459 -0.0304 -0.0000 25 Li :g500 0.0003 -0.0003 0.0058 0.0117 0.0139 0.0573 -0.1351 26 Li :g500 0.0005 -0.0007 0.0116 0.0234 0.0279 0.1145 0.0000 27 Li :g500 0.0007 0.0001 0.0022 0.0235 -0.0244 -0.0495 -0.1347 28 Li :g500 0.0003 -0.0003 0.0058 0.0117 0.0139 0.0573 0.1351 29 Li :g500 0.0007 0.0001 0.0022 0.0235 -0.0244 -0.0495 0.1347 30 Li :g500 0.0005 0.0013 -0.0031 0.0133 -0.0340 -0.1067 -0.0000 31 H :s 0.0036 0.7407 0.1253 -0.0551 -0.1650 -0.2113 0.0000 32 H :s -0.0005 -0.0312 -0.0011 0.0119 0.0320 0.0255 0.0000 33 H :s -0.0013 -0.0910 -0.0325 -0.0593 -0.1577 -0.0154 -0.0000 34 H :s -0.0013 0.0682 0.0415 0.0318 0.1332 0.0963 0.0000 35 H :pz 0.0010 -0.0009 0.0066 0.0109 0.0268 0.0388 -0.0000 36 H :pz -0.0038 -0.0028 -0.0248 -0.0419 -0.0989 -0.1492 0.0000 37 H :pz 0.0004 -0.0077 0.0152 0.0267 0.0802 0.0618 -0.0000 44 H :fxxz 0.0004 -0.0000 0.0024 0.0040 0.0097 0.0139 -0.0001 45 H :fyyz 0.0004 -0.0000 0.0024 0.0040 0.0097 0.0139 0.0001 46 H :fzzz 0.0004 -0.0001 0.0025 0.0042 0.0101 0.0152 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0922 -0.0207 -0.0283 -0.0009 0.0084 2 Li :s 0.3574 -0.0082 -0.0635 0.0744 0.3105 3 Li :s 63.0826 -10.9579 -19.1913 -32.3526 -63.2855 4 Li :s -108.1399 21.2822 30.0191 58.0035 109.7015 5 Li :s 7.1642 -1.4270 -1.5814 -2.8317 -5.2984 6 Li :pz -0.0223 -0.0367 -0.0993 -0.0214 0.0016 7 Li :pz -0.4569 -0.7517 -1.7655 0.5853 0.1547 8 Li :pz 0.8300 4.4187 -0.6808 1.2153 -0.9629 9 Li :pz -0.3183 -1.0770 -0.3163 -0.0708 0.2185 10 Li :dxx -0.0429 -0.1680 0.1026 0.2700 -0.3676 11 Li :dyy -0.0429 -0.1680 0.1026 0.2700 -0.3676 12 Li :dzz -0.1465 0.3969 -0.3440 -0.7465 0.1332 13 Li :dxx 0.2664 0.7658 -0.5011 -1.3654 1.5957 14 Li :dyy 0.2664 0.7658 -0.5011 -1.3654 1.5957 15 Li :dzz 0.7230 -1.8552 1.4952 3.6653 -0.7717 16 Li :dxx 12.5870 -2.7602 -3.4859 -6.8274 -13.9349 17 Li :dyy 12.5870 -2.7602 -3.4859 -6.8274 -13.9349 18 Li :dzz 12.3746 -0.7068 -5.3270 -7.2388 -13.5771 19 Li :fxxz 0.0212 0.0580 0.0556 -0.0099 -0.0345 20 Li :fyyz 0.0212 0.0580 0.0556 -0.0099 -0.0345 21 Li :fzzz 0.0130 0.0246 0.0383 0.0123 -0.0245 22 Li :fxxz -0.0525 -0.1154 -0.1157 -0.0318 0.0754 23 Li :fyyz -0.0525 -0.1154 -0.1157 -0.0318 0.0754 24 Li :fzzz -0.0470 -0.0901 -0.2010 0.0751 0.0656 25 Li :g500 0.0048 -0.0606 0.0304 0.0919 -0.1362 26 Li :g500 0.0097 -0.1212 0.0608 0.1839 -0.2725 27 Li :g500 -0.0255 0.0739 -0.0829 -0.1873 -0.0971 28 Li :g500 0.0048 -0.0606 0.0304 0.0919 -0.1362 29 Li :g500 -0.0255 0.0739 -0.0829 -0.1873 -0.0971 30 Li :g500 -0.0326 0.1273 -0.1299 -0.2624 0.0412 31 H :s -0.0345 -0.3974 0.3145 0.1225 -0.0927 32 H :s -0.0140 -0.1533 0.0922 -0.0248 0.0483 33 H :s 0.1240 1.2729 -0.7604 0.4688 -0.4356 34 H :s -0.1633 -4.1867 4.9564 -3.3960 1.0462 35 H :pz -0.0162 0.0151 -0.1198 0.2336 -0.0329 36 H :pz 0.0568 -0.0481 0.4626 -0.8878 0.1140 37 H :pz -0.0513 0.0191 -0.3575 0.5933 -0.0774 41 H :dxx -0.0034 -0.0571 0.0510 -0.0460 0.0212 42 H :dyy -0.0034 -0.0571 0.0510 -0.0460 0.0212 43 H :dzz -0.0060 -0.0618 0.0524 -0.0560 0.0278 44 H :fxxz -0.0057 0.0065 -0.0466 0.0861 -0.0119 45 H :fyyz -0.0057 0.0065 -0.0466 0.0861 -0.0119 46 H :fzzz -0.0058 0.0053 -0.0453 0.0892 -0.0122 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0230 0.0729 -0.0281 0.1055 -0.0299 0.0000 0.0232 2 Li :px 0.1748 -0.2608 -0.0822 1.6719 -0.1891 -0.0000 0.0836 3 Li :px -0.3942 2.0850 -0.2223 -2.8309 0.1713 0.0000 0.0201 4 Li :px 1.1735 -1.3607 0.0856 0.9901 -0.0471 0.0000 -0.0096 5 Li :dxz -0.0940 -0.0914 -0.7803 0.1042 1.5964 0.0000 -0.9342 6 Li :dxz 0.4130 0.3771 3.5008 -0.5738 -7.3785 0.0000 4.4017 7 Li :dxz -0.2093 -0.2990 -1.7420 0.0749 1.6269 -0.0000 -0.8570 8 Li :fxxx -0.0081 0.0288 0.0045 -0.0751 0.0323 0.0806 0.0595 9 Li :fxyy -0.0081 0.0288 0.0045 -0.0751 0.0323 -0.2417 0.0595 10 Li :fxzz -0.0093 0.0254 -0.0253 -0.0852 -0.1028 0.0000 -0.2180 11 Li :fxxx 0.0205 -0.0640 -0.0150 0.1874 -0.1112 -0.2621 -0.1912 12 Li :fxyy 0.0205 -0.0640 -0.0150 0.1874 -0.1112 0.7864 -0.1912 13 Li :fxzz 0.0231 -0.0554 0.0710 0.2186 0.4509 0.0000 0.7084 14 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 0.0067 -0.3248 15 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 -0.0202 -0.3248 16 Li :g500 -0.0323 -0.0296 -0.2668 0.0391 0.5603 -0.0000 -0.3281 17 H :px 0.0032 0.0022 0.0130 0.0057 -0.0363 0.0000 -0.0102 18 H :px -0.0095 -0.0047 -0.0551 -0.0177 0.1304 -0.0000 0.0705 19 H :px 0.0072 0.0118 -0.0103 0.0007 -0.1229 0.0000 -0.1121 21 H :dxz -0.0012 -0.0009 -0.0053 -0.0018 0.0147 -0.0000 -0.0066 22 H :fxxx 0.0011 0.0007 0.0054 0.0019 -0.0138 0.0001 -0.0053 23 H :fxyy 0.0011 0.0007 0.0054 0.0019 -0.0138 -0.0002 -0.0053 24 H :fxzz 0.0013 0.0005 0.0063 0.0029 -0.0124 0.0000 -0.0008 Orbital 8 9 10 1 Li :px -0.3429 0.0049 0.0482 2 Li :px 0.1701 -0.3319 0.2098 3 Li :px -2.3753 0.1394 0.0780 4 Li :px 0.6450 -0.0278 -0.0165 5 Li :dxz 0.1567 0.8353 3.0489 6 Li :dxz -0.3858 -3.7347 -11.3099 7 Li :dxz 0.0218 0.1800 1.4449 8 Li :fxxx -0.1703 -0.0028 0.0115 9 Li :fxyy -0.1703 -0.0028 0.0115 10 Li :fxzz -0.1766 0.0708 -0.1204 11 Li :fxxx 0.4806 0.0715 -0.0525 12 Li :fxyy 0.4806 0.0715 -0.0525 13 Li :fxzz 0.4993 -0.6628 0.0730 14 Li :g500 0.0412 0.2594 1.0568 15 Li :g500 0.0412 0.2594 1.0568 16 Li :g500 0.0431 0.2837 1.0660 17 H :px 0.0115 0.9723 -0.0863 18 H :px -0.0371 -3.5696 0.3171 19 H :px 0.0027 2.4390 -0.1981 21 H :dxz -0.0001 0.0090 0.0223 22 H :fxxx 0.0039 0.3618 -0.0325 23 H :fxyy 0.0039 0.3618 -0.0325 24 H :fxzz 0.0055 0.3616 -0.0334 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0230 0.0729 -0.0281 0.1055 -0.0299 -0.0000 0.0232 2 Li :py 0.1748 -0.2608 -0.0822 1.6719 -0.1891 0.0000 0.0836 3 Li :py -0.3942 2.0850 -0.2223 -2.8309 0.1713 -0.0000 0.0201 4 Li :py 1.1735 -1.3607 0.0856 0.9901 -0.0471 -0.0000 -0.0096 5 Li :dyz -0.0940 -0.0914 -0.7803 0.1042 1.5964 -0.0000 -0.9342 6 Li :dyz 0.4130 0.3771 3.5008 -0.5738 -7.3785 -0.0000 4.4017 7 Li :dyz -0.2093 -0.2990 -1.7420 0.0749 1.6269 0.0000 -0.8570 8 Li :fxxy -0.0081 0.0288 0.0045 -0.0751 0.0323 -0.2417 0.0595 9 Li :fyyy -0.0081 0.0288 0.0045 -0.0751 0.0323 0.0806 0.0595 10 Li :fyzz -0.0093 0.0254 -0.0253 -0.0852 -0.1028 -0.0000 -0.2180 11 Li :fxxy 0.0205 -0.0640 -0.0150 0.1874 -0.1112 0.7864 -0.1912 12 Li :fyyy 0.0205 -0.0640 -0.0150 0.1874 -0.1112 -0.2621 -0.1912 13 Li :fyzz 0.0231 -0.0554 0.0710 0.2186 0.4509 -0.0000 0.7084 14 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 -0.0202 -0.3248 15 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 0.0067 -0.3248 16 Li :g500 -0.0323 -0.0296 -0.2668 0.0391 0.5603 0.0000 -0.3281 17 H :py 0.0032 0.0022 0.0130 0.0057 -0.0363 0.0000 -0.0102 18 H :py -0.0095 -0.0047 -0.0551 -0.0177 0.1304 -0.0000 0.0705 19 H :py 0.0072 0.0118 -0.0103 0.0007 -0.1229 0.0000 -0.1121 21 H :dyz -0.0012 -0.0009 -0.0053 -0.0018 0.0147 0.0000 -0.0066 22 H :fxxy 0.0011 0.0007 0.0054 0.0019 -0.0138 -0.0002 -0.0053 23 H :fyyy 0.0011 0.0007 0.0054 0.0019 -0.0138 0.0001 -0.0053 24 H :fyzz 0.0013 0.0005 0.0063 0.0029 -0.0124 0.0000 -0.0008 Orbital 8 9 10 1 Li :py -0.3429 0.0049 0.0482 2 Li :py 0.1701 -0.3319 0.2098 3 Li :py -2.3753 0.1394 0.0780 4 Li :py 0.6450 -0.0278 -0.0165 5 Li :dyz 0.1567 0.8353 3.0489 6 Li :dyz -0.3858 -3.7347 -11.3099 7 Li :dyz 0.0218 0.1800 1.4449 8 Li :fxxy -0.1703 -0.0028 0.0115 9 Li :fyyy -0.1703 -0.0028 0.0115 10 Li :fyzz -0.1766 0.0708 -0.1204 11 Li :fxxy 0.4806 0.0715 -0.0525 12 Li :fyyy 0.4806 0.0715 -0.0525 13 Li :fyzz 0.4993 -0.6628 0.0730 14 Li :g500 0.0412 0.2594 1.0568 15 Li :g500 0.0412 0.2594 1.0568 16 Li :g500 0.0431 0.2837 1.0660 17 H :py 0.0115 0.9723 -0.0863 18 H :py -0.0371 -3.5696 0.3171 19 H :py 0.0027 2.4390 -0.1981 21 H :dyz -0.0001 0.0090 0.0223 22 H :fxxy 0.0039 0.3618 -0.0325 23 H :fyyy 0.0039 0.3618 -0.0325 24 H :fyzz 0.0055 0.3616 -0.0334 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.7910 -1.6832 -0.7716 3.1024 0.0000 0.0878 0.2364 2 Li :dxy 3.5438 7.8116 3.6506 -11.5258 -0.0000 -0.3453 -0.8448 3 Li :dxy -1.7908 -1.6788 -0.7148 1.4521 0.0000 0.0387 0.0887 4 Li :fxyz -0.0288 0.1496 -0.3655 -0.1442 0.0000 0.4461 1.5249 5 Li :fxyz 0.0895 -0.5698 1.1491 0.0806 -0.0000 -0.3284 -0.9814 6 Li :g500 -0.2702 -0.5878 -0.2678 1.0738 0.2887 0.1374 0.0543 7 Li :g500 -0.2702 -0.5878 -0.2678 1.0738 -0.2887 0.1374 0.0543 8 Li :g500 -0.2693 -0.5787 -0.2975 1.0766 -0.0000 -0.5944 0.2481 10 H :dxy -0.0021 0.0051 -0.0107 0.0007 -0.0000 -0.0157 0.0508 11 H :fxyz -0.0003 -0.0004 -0.0013 0.0010 0.0000 -0.0112 0.0035 Orbital 8 9 10 1 Li :dxy -0.8369 0.0228 0.0717 2 Li :dxy 9.9766 0.0527 -0.3200 3 Li :dxy -0.9651 -0.0009 0.0292 4 Li :fxyz 0.0058 -0.1594 0.1260 5 Li :fxyz -0.0057 -0.0957 -0.0574 6 Li :g500 -1.1012 0.0186 0.0236 7 Li :g500 -1.1012 0.0186 0.0236 8 Li :g500 -1.1008 -0.2699 0.1032 9 H :dxy 0.0011 -0.1502 -0.0341 10 H :dxy -0.0090 1.1702 -0.0451 11 H :fxyz -0.0025 0.0088 1.0087 Total CPU time used in SIRIUS : 1.47 seconds Total wall time used in SIRIUS : 0.41 seconds Date and time (Linux) : Sat Jan 18 07:47:58 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | 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 : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -8.0388647238656059 Iter. 1: Coupled cluster CC2 energy : -8.0388599989156013 Iter. 2: Coupled cluster CC2 energy : -8.0390299729764347 Iter. 3: Coupled cluster CC2 energy : -8.0390417162054923 Iter. 4: Coupled cluster CC2 energy : -8.0390363755433416 Iter. 5: Coupled cluster CC2 energy : -8.0390382152822468 Iter. 6: Coupled cluster CC2 energy : -8.0390383938775685 Iter. 7: Coupled cluster CC2 energy : -8.0390383050701946 Iter. 8: Coupled cluster CC2 energy : -8.0390383088890776 CC2 energy converged to within 0.10D-07 is -8.039038308889 Final 2-norm of the CC vector function: 7.68855823D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9815698928 Total MP2 energy: -8.0388647239 Total CC2 energy: -8.0390383089 +--------------------------------------------+ ! 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: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1285820381 3.4988952422 2 0.2169321497 5.9030240743 3 0.2314487961 6.2980421168 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.910456270754447 @@ 1 2 -7.822106159139212 @@ 1 3 -7.807589512745512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1491 % Double Excitation Contribution : 4.8509 % ||T1||/||T2|| : 4.4288 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 | 45 | | 0.878279 | | 1 1 | 2 2 | 46 | | -0.372340 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.096639 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.078858 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.090253 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.064718 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.059161 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195089 Printed all double excitations greater than 0.044050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6622 % Double Excitation Contribution : 4.3378 % ||T1||/||T2|| : 4.6961 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 | 45 | | 0.239819 | | 1 1 | 2 2 | 46 | | 0.688683 | | 1 1 | 3 2 | 47 | | -0.605755 | | 1 1 | 6 2 | 50 | | 0.219138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.066203 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.076368 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.059134 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.049239 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.057122 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.059479 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.058065 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.050051 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.047431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7530 % Double Excitation Contribution : 4.2470 % ||T1||/||T2|| : 4.7483 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 | 45 | | 0.348729 | | 1 1 | 2 2 | 46 | | 0.502862 | | 1 1 | 3 2 | 47 | | 0.737388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.048717 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.048439 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.073212 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.046915 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.072548 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.055250 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.060070 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.058057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041217 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1077555951 2.9321788999 2 0.2016606984 5.4874667447 3 0.2192171695 5.9652026255 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.931282713758894 @@ 1 2 -7.837377610472424 @@ 1 3 -7.819821139357531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4622 % Double Excitation Contribution (+/-): 0.0049 % / 0.5329 % ||T1||/||T2|| : 13.5991 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 | 45 | | 0.826640 | | 1 1 | 2 2 | 46 | | -0.359342 | | 1 1 | 3 2 | 47 | | -0.266578 | | 1 1 | 4 2 | 48 | | -0.207989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.025458 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.026887 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.024744 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030134 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.016387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2196 % Double Excitation Contribution (+/-): 0.0017 % / 0.7787 % ||T1||/||T2|| : 11.2759 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 | 46 | | -0.378614 | | 1 1 | 3 2 | 47 | | 0.800689 | | 1 1 | 4 2 | 48 | | 0.251158 | | 1 1 | 7 2 | 51 | | 0.242546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044260 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.020537 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027312 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.019097 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.024943 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.017668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9171 % Double Excitation Contribution (+/-): 0.0023 % / 1.0806 % ||T1||/||T2|| : 9.5574 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 | 45 | | 0.508405 | | 1 1 | 2 2 | 46 | | 0.646492 | | 1 1 | 4 2 | 48 | | 0.373454 | | 1 1 | 6 2 | 50 | | 0.301039 | | 1 1 | 8 2 | 52 | | -0.212690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.044364 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.039200 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038005 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.024573 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.025689 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.028570 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.024008 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.025567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020813 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1651244273 4.4932642339 2 0.2423560392 6.5948432981 3 0.2901883556 7.8964268370 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.873913881580875 @@ 2 2 -7.796682269696984 @@ 2 3 -7.748849953306342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6975 % Double Excitation Contribution : 5.3025 % ||T1||/||T2|| : 4.2260 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 | 25 | | 0.793575 | | 2 1 | 2 2 | 26 | | 0.511862 | | 2 1 | 3 2 | 27 | | -0.195359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.090931 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079123 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.070954 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.058500 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065360 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061447 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.050563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0609 % Double Excitation Contribution : 4.9391 % ||T1||/||T2|| : 4.3871 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 | 25 | | -0.551525 | | 2 1 | 2 2 | 26 | | 0.764751 | | 2 1 | 4 2 | 28 | | 0.230296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061370 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.068266 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.051212 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048162 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.080871 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070417 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063379 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.054718 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.063982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194998 Printed all double excitations greater than 0.044448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6186 % Double Excitation Contribution : 4.3814 % ||T1||/||T2|| : 4.6716 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 | 27 | | 0.948926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.075494 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082647 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.067879 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.082000 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.075121 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.042449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041864 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525581533 4.1513185246 2 0.2386833768 6.4949050698 3 0.2738622132 7.4521699036 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.886480155559729 @@ 2 2 -7.800354932121436 @@ 2 3 -7.765176095704641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3086 % Double Excitation Contribution (+/-): 0.0040 % / 0.6873 % ||T1||/||T2|| : 11.9851 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 | 25 | | 0.740563 | | 2 1 | 2 2 | 26 | | 0.547823 | | 2 1 | 3 2 | 27 | | -0.325412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030217 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029578 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.023761 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024573 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026912 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.017415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8725 % Double Excitation Contribution (+/-): 0.0027 % / 1.1248 % ||T1||/||T2|| : 9.3642 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 | 25 | | -0.650680 | | 2 1 | 2 2 | 26 | | 0.672030 | | 2 1 | 3 2 | 27 | | -0.230441 | | 2 1 | 4 2 | 28 | | 0.217054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037373 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036907 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.027941 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.029865 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031570 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032089 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031103 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.023722 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.023248 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1198 % Double Excitation Contribution (+/-): 0.0024 % / 0.8778 % ||T1||/||T2|| : 10.6118 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 | 26 | | 0.386867 | | 2 1 | 3 2 | 27 | | 0.882089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.020722 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.021999 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019062 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.019269 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.038419 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.032688 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026493 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.023177 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018764 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1651244273 4.4932642339 2 0.2423560392 6.5948432981 3 0.2901883556 7.8964268370 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.873913881580874 @@ 3 2 -7.796682269696982 @@ 3 3 -7.748849953306352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6975 % Double Excitation Contribution : 5.3025 % ||T1||/||T2|| : 4.2260 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 | 25 | | 0.793575 | | 3 1 | 2 2 | 26 | | 0.511862 | | 3 1 | 3 2 | 27 | | -0.195359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.090931 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079123 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.070954 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.058500 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065360 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061447 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.050563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0609 % Double Excitation Contribution : 4.9391 % ||T1||/||T2|| : 4.3871 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 | 25 | | -0.551525 | | 3 1 | 2 2 | 26 | | 0.764751 | | 3 1 | 4 2 | 28 | | 0.230296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061370 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.068266 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.051212 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048162 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.080871 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070417 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063379 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.054718 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.063982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194998 Printed all double excitations greater than 0.044448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6186 % Double Excitation Contribution : 4.3814 % ||T1||/||T2|| : 4.6716 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 | 27 | | 0.948926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.075494 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082647 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.067879 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.082000 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.075121 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.042449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041864 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525581533 4.1513185246 2 0.2386833768 6.4949050698 3 0.2738622132 7.4521699036 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.886480155559729 @@ 3 2 -7.800354932121435 @@ 3 3 -7.765176095704650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3086 % Double Excitation Contribution (+/-): 0.0040 % / 0.6873 % ||T1||/||T2|| : 11.9851 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 | 25 | | 0.740563 | | 3 1 | 2 2 | 26 | | 0.547823 | | 3 1 | 3 2 | 27 | | -0.325412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030217 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029578 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.023761 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024573 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026912 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.017415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8725 % Double Excitation Contribution (+/-): 0.0027 % / 1.1248 % ||T1||/||T2|| : 9.3642 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 | 25 | | -0.650680 | | 3 1 | 2 2 | 26 | | 0.672030 | | 3 1 | 3 2 | 27 | | -0.230441 | | 3 1 | 4 2 | 28 | | 0.217054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037373 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036907 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.027941 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.029865 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031570 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032089 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031103 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.023722 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.023248 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1198 % Double Excitation Contribution (+/-): 0.0024 % / 0.8778 % ||T1||/||T2|| : 10.6118 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 | 26 | | 0.386867 | | 3 1 | 3 2 | 27 | | 0.882089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.020722 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.021999 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019062 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.019269 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.038419 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.032688 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026493 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.023177 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018764 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2876085135 7.8262257625 2 0.5498636651 14.9625514529 3 0.5706019646 15.5268692905 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.751429795404976 @@ 4 2 -7.489174643834741 @@ 4 3 -7.468436344258750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0485 % Double Excitation Contribution : 4.9515 % ||T1||/||T2|| : 4.3813 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 | 12 | | 0.966552 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.100397 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.091314 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.083456 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.070340 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.077817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194986 Printed all double excitations greater than 0.044504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2210 % Double Excitation Contribution : 5.7790 % ||T1||/||T2|| : 4.0378 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 | 13 | | 0.824912 | | 4 1 | 3 2 | 14 | | 0.493053 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.052653 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.083951 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.071075 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.068213 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.054199 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.063815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194135 Printed all double excitations greater than 0.048079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6984 % Double Excitation Contribution : 5.3016 % ||T1||/||T2|| : 4.2264 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 | 13 | | 0.504756 | | 4 1 | 3 2 | 14 | | -0.827966 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.055436 | | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.052619 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.058819 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.047428 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.063296 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.058989 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.058895 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.055333 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.057464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.194626 Printed all double excitations greater than 0.046050 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 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 0.2888498848 7.8600051930 2 0.5519392263 15.0190303464 3 0.5692707507 15.4906451179 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.750188424136002 @@ 4 2 -7.487099082626815 @@ 4 3 -7.469767558147538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0195 % Double Excitation Contribution (+/-): 0.0021 % / 0.9784 % ||T1||/||T2|| : 10.0496 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 | 12 | | 0.985830 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.045030 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042445 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.035392 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.034790 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.038005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0479 % Double Excitation Contribution (+/-): 0.0030 % / 0.9491 % ||T1||/||T2|| : 10.1995 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 | 13 | | -0.785266 | | 4 1 | 3 2 | 14 | | -0.595685 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036265 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032051 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.029652 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025011 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.028311 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.019733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0702 % Double Excitation Contribution (+/-): 0.0026 % / 0.9272 % ||T1||/||T2|| : 10.3221 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 | 13 | | -0.600858 | | 4 1 | 3 2 | 14 | | 0.789200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.030339 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.026620 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023617 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.020841 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.023243 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.030143 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.026877 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.023668 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.021366 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.025461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019286 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0390383088890776 Iter. 1: Coupled cluster CCSD energy : -8.0476295387857171 Iter. 2: Coupled cluster CCSD energy : -8.0512073725477222 Iter. 3: Coupled cluster CCSD energy : -8.0512992602751865 Iter. 4: Coupled cluster CCSD energy : -8.0512785950577967 Iter. 5: Coupled cluster CCSD energy : -8.0513287980956889 Iter. 6: Coupled cluster CCSD energy : -8.0513466264778693 Iter. 7: Coupled cluster CCSD energy : -8.0513422047465859 Iter. 8: Coupled cluster CCSD energy : -8.0513431537528461 Iter. 9: Coupled cluster CCSD energy : -8.0513432395295386 Iter. 10: Coupled cluster CCSD energy : -8.0513432288327635 Iter. 11: Coupled cluster CCSD energy : -8.0513432413824795 Iter. 12: Coupled cluster CCSD energy : -8.0513432626779462 Iter. 13: Coupled cluster CCSD energy : -8.0513432727643028 Iter. 14: Coupled cluster CCSD energy : -8.0513432724809846 CCSD energy converged to within 0.10D-07 is -8.051343272481 Final 2-norm of the CC vector function: 1.68471552D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9815698928 Total RSTAR energy: -8.0390383089 Total CCSD energy: -8.0513432725 +--------------------------------------------+ ! 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: 6609 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 0.1191865141 3.2432300278 2 0.2100022726 5.7144525249 3 0.2249894559 6.1222745289 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.932156758380197 @@ 1 2 -7.841340999874657 @@ 1 3 -7.826353816536729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2068 % Double Excitation Contribution : 10.7932 % ||T1||/||T2|| : 2.8749 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 | 45 | | 0.844283 | | 1 1 | 2 2 | 46 | | -0.367309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.111373 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097745 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.121667 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.108642 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.096431 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.105022 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.188899 Printed all double excitations greater than 0.065706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9298 % Double Excitation Contribution : 9.0702 % ||T1||/||T2|| : 3.1663 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 | 45 | | 0.210728 | | 1 1 | 2 2 | 46 | | 0.643451 | | 1 1 | 3 2 | 47 | | -0.626337 | | 1 1 | 6 2 | 50 | | 0.214810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.072465 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.103873 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070071 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.073571 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086444 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.078984 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069596 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.084996 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.086115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.190714 Printed all double excitations greater than 0.060233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0378 % Double Excitation Contribution : 8.9622 % ||T1||/||T2|| : 3.1872 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 | 45 | | 0.375422 | | 1 1 | 2 2 | 46 | | 0.511518 | | 1 1 | 3 2 | 47 | | 0.680938 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.098691 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.067459 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.062822 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.065916 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.085054 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.084490 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.089612 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.090150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.190827 Printed all double excitations greater than 0.059874 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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 0.1041144434 2.8330981215 2 0.1974931022 5.3740606832 3 0.2144617491 5.8358010530 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.947228829067070 @@ 1 2 -7.853850170265630 @@ 1 3 -7.836881523385034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5907 % Double Excitation Contribution (+/-): 0.0072 % / 1.4021 % ||T1||/||T2|| : 8.3641 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 | 45 | | 0.833683 | | 1 1 | 2 2 | 46 | | -0.369482 | | 1 1 | 3 2 | 47 | | -0.245617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.035330 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039433 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040010 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.048310 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027110 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.032930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1237 % Double Excitation Contribution (+/-): 0.0020 % / 1.8743 % ||T1||/||T2|| : 7.2317 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 | 46 | | -0.402565 | | 1 1 | 3 2 | 47 | | 0.801994 | | 1 1 | 4 2 | 48 | | 0.243405 | | 1 1 | 7 2 | 51 | | 0.233402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.055928 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.044870 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.029759 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.028937 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030172 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034538 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.045990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198115 Printed all double excitations greater than 0.027395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7517 % Double Excitation Contribution (+/-): 0.0030 % / 2.2453 % ||T1||/||T2|| : 6.5938 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 | 45 | | 0.498560 | | 1 1 | 2 2 | 46 | | 0.635425 | | 1 1 | 4 2 | 48 | | 0.375145 | | 1 1 | 6 2 | 50 | | 0.296375 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.053923 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044913 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.052376 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.035485 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039094 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.033882 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034597 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029988 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1559654103 4.2440347033 2 0.2355295724 6.4090856887 3 0.2816595157 7.6643452975 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.895377862176230 @@ 2 2 -7.815813700031772 @@ 2 3 -7.769683756802731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0982 % Double Excitation Contribution : 10.9018 % ||T1||/||T2|| : 2.8588 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 | 25 | | 0.756385 | | 2 1 | 2 2 | 26 | | 0.509137 | | 2 1 | 3 2 | 27 | | -0.202260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.103904 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097483 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.094862 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089008 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099379 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.075137 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.188784 Printed all double excitations greater than 0.066036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1992 % Double Excitation Contribution : 9.8008 % ||T1||/||T2|| : 3.0337 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 | 25 | | -0.560045 | | 2 1 | 2 2 | 26 | | 0.725505 | | 2 1 | 4 2 | 28 | | 0.229946 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069267 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074454 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071071 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078258 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.096817 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088057 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.089831 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081690 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189946 Printed all double excitations greater than 0.062613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1762 % Double Excitation Contribution : 9.8238 % ||T1||/||T2|| : 3.0297 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 | 27 | | 0.916286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.111286 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118442 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.106861 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.120792 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122931 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064587 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.189922 Printed all double excitations greater than 0.062686 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1452475597 3.9523871514 2 0.2325384372 6.3276927587 3 0.2672458162 7.2721285834 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.906095712822381 @@ 2 2 -7.818804835264030 @@ 2 3 -7.784097456272266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8776 % Double Excitation Contribution (+/-): 0.0061 % / 2.1163 % ||T1||/||T2|| : 6.7908 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 | 25 | | 0.734451 | | 2 1 | 2 2 | 26 | | 0.551799 | | 2 1 | 3 2 | 27 | | -0.311393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.044687 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043032 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040223 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039916 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045023 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029138 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032241 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.029775 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029944 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5591 % Double Excitation Contribution (+/-): 0.0039 % / 2.4370 % ||T1||/||T2|| : 6.3221 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 | 25 | | -0.646948 | | 2 1 | 2 2 | 26 | | 0.673463 | | 2 1 | 3 2 | 27 | | -0.200142 | | 2 1 | 4 2 | 28 | | 0.227327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042039 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042108 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037136 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041269 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046823 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.042678 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041379 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.037743 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036996 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.040865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7759 % Double Excitation Contribution (+/-): 0.0030 % / 2.2211 % ||T1||/||T2|| : 6.6304 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 | 26 | | 0.343751 | | 2 1 | 3 2 | 27 | | 0.892290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056450 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049630 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044628 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042084 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197763 Printed all double excitations greater than 0.029827 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1559654103 4.2440347033 2 0.2355295724 6.4090856887 3 0.2816595157 7.6643452975 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.895377862176231 @@ 3 2 -7.815813700031767 @@ 3 3 -7.769683756802737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0982 % Double Excitation Contribution : 10.9018 % ||T1||/||T2|| : 2.8588 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 | 25 | | 0.756385 | | 3 1 | 2 2 | 26 | | 0.509137 | | 3 1 | 3 2 | 27 | | -0.202260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.103904 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097483 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.094862 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089008 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099379 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.075137 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.188784 Printed all double excitations greater than 0.066036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1992 % Double Excitation Contribution : 9.8008 % ||T1||/||T2|| : 3.0337 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 | 25 | | -0.560045 | | 3 1 | 2 2 | 26 | | 0.725505 | | 3 1 | 4 2 | 28 | | 0.229946 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069267 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074454 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071071 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078258 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.096817 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088057 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.089831 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081690 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189946 Printed all double excitations greater than 0.062613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1762 % Double Excitation Contribution : 9.8238 % ||T1||/||T2|| : 3.0297 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 | 27 | | 0.916286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.111286 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118442 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.106861 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.120792 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122931 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064587 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.189922 Printed all double excitations greater than 0.062686 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1452475597 3.9523871514 2 0.2325384372 6.3276927587 3 0.2672458162 7.2721285834 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.906095712822380 @@ 3 2 -7.818804835264023 @@ 3 3 -7.784097456272272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8776 % Double Excitation Contribution (+/-): 0.0061 % / 2.1163 % ||T1||/||T2|| : 6.7908 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 | 25 | | 0.734451 | | 3 1 | 2 2 | 26 | | 0.551799 | | 3 1 | 3 2 | 27 | | -0.311393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.044687 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043032 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040223 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039916 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045023 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029138 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032241 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.029775 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029944 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5591 % Double Excitation Contribution (+/-): 0.0039 % / 2.4370 % ||T1||/||T2|| : 6.3221 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 | 25 | | -0.646948 | | 3 1 | 2 2 | 26 | | 0.673463 | | 3 1 | 3 2 | 27 | | -0.200142 | | 3 1 | 4 2 | 28 | | 0.227327 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042039 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042108 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037136 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041269 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046823 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.042678 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041379 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.037743 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036996 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.040865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7759 % Double Excitation Contribution (+/-): 0.0030 % / 2.2211 % ||T1||/||T2|| : 6.6304 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 | 26 | | 0.343751 | | 3 1 | 3 2 | 27 | | 0.892290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056450 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049630 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044628 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042084 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197763 Printed all double excitations greater than 0.029827 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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 0.2801467261 7.6231801996 2 0.5276733781 14.3587230282 3 0.5494240538 14.9505890233 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.771196546360270 @@ 4 2 -7.523669894404334 @@ 4 3 -7.501919218639702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0293 % Double Excitation Contribution : 9.9707 % ||T1||/||T2|| : 3.0049 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 | 12 | | 0.940205 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.122985 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118023 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.111933 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.109594 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.122434 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.066058 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.077900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6303 % Double Excitation Contribution : 56.3697 % ||T1||/||T2|| : 0.8798 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 | 13 | | 0.334102 | | 4 1 | 3 2 | 14 | | 0.559118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.228953 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.220590 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.216900 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.220590 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.192706 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.208543 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.216900 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.208543 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.177588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.132106 Printed all double excitations greater than 0.150160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8189 % Double Excitation Contribution : 28.1811 % ||T1||/||T2|| : 1.5964 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 | 13 | | 0.843024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.171352 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.140640 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.148513 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.140640 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.148513 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.121472 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.109522 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.112720 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.110694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.169492 Printed all double excitations greater than 0.106172 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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 0.2799869208 7.6188316756 2 0.5418263381 14.7438446611 3 0.5603125994 15.2468814196 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.771356351683061 @@ 4 2 -7.509516934381852 @@ 4 3 -7.491030673095850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4568 % Double Excitation Contribution (+/-): 0.0027 % / 2.5405 % ||T1||/||T2|| : 6.1904 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 | 12 | | 0.977646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.063137 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060632 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.056976 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.056438 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063261 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.034072 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.040432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3307 % Double Excitation Contribution (+/-): 0.0041 % / 2.6651 % ||T1||/||T2|| : 6.0385 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 | 13 | | -0.796860 | | 4 1 | 3 2 | 14 | | -0.563556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052216 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.048321 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.048364 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043707 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049232 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.034113 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036123 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.033085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.032676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5089 % Double Excitation Contribution (+/-): 0.0033 % / 2.4878 % ||T1||/||T2|| : 6.2564 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 | 13 | | -0.567505 | | 4 1 | 3 2 | 14 | | 0.803772 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037483 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035572 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034522 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.032582 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.036965 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.049406 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046502 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.043876 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042101 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.046973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.031566 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0513432724809846 Iter. 1: Coupled cluster CC3 energy : -8.0514367001543334 Iter. 2: Coupled cluster CC3 energy : -8.0514534012280397 Iter. 3: Coupled cluster CC3 energy : -8.0514635711520182 Iter. 4: Coupled cluster CC3 energy : -8.0514666613285080 Iter. 5: Coupled cluster CC3 energy : -8.0514666601616423 CC3 energy converged to within 0.10D-07 is -8.051466660162 Final 2-norm of the CC vector function: 1.74951442D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9815698928 Total RSTAR energy: -8.0513432725 Total CC3 energy: -8.0514666602 +--------------------------------------------+ ! 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: 6609 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= 0.224989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1188919380 3.2352142057 2 0.2100161259 5.7148294935 3 0.2249528325 6.1212779553 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.932574722113656 @@ 1 2 -7.841450534211975 @@ 1 3 -7.826513827623597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9917 % Double Excitation Contribution : 11.0083 % ||T1||/||T2|| : 2.8432 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 | 45 | | 0.842655 | | 1 1 | 2 2 | 46 | | -0.367755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.112620 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099402 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.122729 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.109433 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.097119 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.105225 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.068094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.188671 Printed all double excitations greater than 0.066358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8489 % Double Excitation Contribution : 9.1511 % ||T1||/||T2|| : 3.1508 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 | 45 | | 0.211951 | | 1 1 | 2 2 | 46 | | 0.643724 | | 1 1 | 3 2 | 47 | | -0.624900 | | 1 1 | 6 2 | 50 | | 0.215157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.073285 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.104502 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070603 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.073958 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086729 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.079125 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069657 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.085002 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.086078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9309 % Double Excitation Contribution : 9.0691 % ||T1||/||T2|| : 3.1664 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 | 45 | | 0.376264 | | 1 1 | 2 2 | 46 | | 0.508587 | | 1 1 | 3 2 | 47 | | 0.681915 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.099515 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.067739 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.062988 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.065829 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.085700 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.085100 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.090267 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.090493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060230 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= 0.224953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118892 3.235214 2 0.210016 5.714830 3 0.224953 6.121278 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 -7.826513826853935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9917 % Double Excitation Contribution : 11.0083 % ||T1||/||T2|| : 2.8432 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 | 45 | | 0.842655 | | 1 1 | 2 2 | 46 | | -0.367755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.112620 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099402 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.122729 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.109433 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.097119 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.105225 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.068094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.188671 Printed all double excitations greater than 0.066358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8489 % Double Excitation Contribution : 9.1511 % ||T1||/||T2|| : 3.1508 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 | 45 | | 0.211951 | | 1 1 | 2 2 | 46 | | 0.643724 | | 1 1 | 3 2 | 47 | | -0.624900 | | 1 1 | 6 2 | 50 | | 0.215157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.073285 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.104502 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070603 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.073958 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086729 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.079125 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069657 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.085002 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.086078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9309 % Double Excitation Contribution : 9.0691 % ||T1||/||T2|| : 3.1664 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 | 45 | | 0.376264 | | 1 1 | 2 2 | 46 | | 0.508587 | | 1 1 | 3 2 | 47 | | 0.681914 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.099515 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.067739 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.062988 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.065829 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.085700 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.085100 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.090267 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.090493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060230 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= 0.210016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118893 3.235241 2 0.210016 5.714835 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.841450349491124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9917 % Double Excitation Contribution : 11.0083 % ||T1||/||T2|| : 2.8432 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 | 45 | | 0.842655 | | 1 1 | 2 2 | 46 | | -0.367753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.112620 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099402 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.122730 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.109433 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.097119 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.105225 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.068094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.188671 Printed all double excitations greater than 0.066358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8489 % Double Excitation Contribution : 9.1511 % ||T1||/||T2|| : 3.1508 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 | 45 | | 0.211949 | | 1 1 | 2 2 | 46 | | 0.643724 | | 1 1 | 3 2 | 47 | | -0.624900 | | 1 1 | 6 2 | 50 | | 0.215157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.073285 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.104502 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070604 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.073958 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086730 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.079125 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069657 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.085002 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.086078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060502 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118899 3.235402 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.932567817871778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9917 % Double Excitation Contribution : 11.0083 % ||T1||/||T2|| : 2.8432 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 | 45 | | 0.842655 | | 1 1 | 2 2 | 46 | | -0.367753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.112620 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099402 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.122730 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.109433 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.097119 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.105225 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.068094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.188671 Printed all double excitations greater than 0.066358 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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= 0.214462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1040793141 2.8321422050 2 0.1975321158 5.3751222962 3 0.2144734085 5.8361183213 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.947387346033937 @@ 1 2 -7.853934544386548 @@ 1 3 -7.836993251670714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5682 % Double Excitation Contribution (+/-): 0.0076 % / 1.4243 % ||T1||/||T2|| : 8.2970 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 | 45 | | 0.833539 | | 1 1 | 2 2 | 46 | | -0.369875 | | 1 1 | 3 2 | 47 | | -0.245367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.035597 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039810 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040193 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.048593 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027238 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0992 % Double Excitation Contribution (+/-): 0.0021 % / 1.8987 % ||T1||/||T2|| : 7.1840 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 | 46 | | -0.403113 | | 1 1 | 3 2 | 47 | | 0.801715 | | 1 1 | 4 2 | 48 | | 0.243672 | | 1 1 | 7 2 | 51 | | 0.233217 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.056350 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045415 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030062 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.029192 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030388 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034651 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.045988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7250 % Double Excitation Contribution (+/-): 0.0031 % / 2.2719 % ||T1||/||T2|| : 6.5540 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 | 45 | | 0.498687 | | 1 1 | 2 2 | 46 | | 0.635362 | | 1 1 | 4 2 | 48 | | 0.374867 | | 1 1 | 6 2 | 50 | | 0.296447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.054570 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.045151 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.052702 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.035627 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039169 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.034074 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034755 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030166 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= 0.214473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104079 2.832142 2 0.197532 5.375122 3 0.214473 5.836118 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 -7.836993251472336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5682 % Double Excitation Contribution (+/-): 0.0076 % / 1.4243 % ||T1||/||T2|| : 8.2970 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 | 45 | | 0.833539 | | 1 1 | 2 2 | 46 | | -0.369875 | | 1 1 | 3 2 | 47 | | -0.245367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.035597 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039810 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040193 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.048593 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027238 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0992 % Double Excitation Contribution (+/-): 0.0021 % / 1.8987 % ||T1||/||T2|| : 7.1840 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 | 46 | | -0.403113 | | 1 1 | 3 2 | 47 | | 0.801715 | | 1 1 | 4 2 | 48 | | 0.243672 | | 1 1 | 7 2 | 51 | | 0.233217 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.056350 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045415 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030062 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.029192 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030388 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034651 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.045988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7250 % Double Excitation Contribution (+/-): 0.0031 % / 2.2719 % ||T1||/||T2|| : 6.5540 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 | 45 | | 0.498687 | | 1 1 | 2 2 | 46 | | 0.635362 | | 1 1 | 4 2 | 48 | | 0.374867 | | 1 1 | 6 2 | 50 | | 0.296447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.054570 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.045151 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.052702 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.035627 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039169 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.034074 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034755 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030166 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= 0.197532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104079 2.832136 2 0.197532 5.375114 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.853934835352555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5682 % Double Excitation Contribution (+/-): 0.0076 % / 1.4243 % ||T1||/||T2|| : 8.2970 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 | 45 | | 0.833539 | | 1 1 | 2 2 | 46 | | -0.369875 | | 1 1 | 3 2 | 47 | | -0.245367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.035597 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039810 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040193 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.048593 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027238 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0992 % Double Excitation Contribution (+/-): 0.0021 % / 1.8987 % ||T1||/||T2|| : 7.1840 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 | 46 | | -0.403113 | | 1 1 | 3 2 | 47 | | 0.801715 | | 1 1 | 4 2 | 48 | | 0.243672 | | 1 1 | 7 2 | 51 | | 0.233217 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.056350 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045415 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030062 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.029192 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030388 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034651 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.045988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027574 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104078 2.832103 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.947388771672908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5682 % Double Excitation Contribution (+/-): 0.0076 % / 1.4243 % ||T1||/||T2|| : 8.2970 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 | 45 | | 0.833539 | | 1 1 | 2 2 | 46 | | -0.369875 | | 1 1 | 3 2 | 47 | | -0.245367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.035597 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039810 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040193 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.048593 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027238 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023932 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.281660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1558316519 4.2403949527 2 0.2354731082 6.4075492195 3 0.2816778629 7.6648445499 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.895635008234333 @@ 2 2 -7.815993551918352 @@ 2 3 -7.769788797293652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9461 % Double Excitation Contribution : 11.0539 % ||T1||/||T2|| : 2.8367 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 | 25 | | 0.754938 | | 2 1 | 2 2 | 26 | | 0.509630 | | 2 1 | 3 2 | 27 | | -0.202078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104833 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097918 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095271 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089249 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099456 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076157 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188623 Printed all double excitations greater than 0.066495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0783 % Double Excitation Contribution : 9.9217 % ||T1||/||T2|| : 3.0131 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 | 25 | | -0.561065 | | 2 1 | 2 2 | 26 | | 0.723812 | | 2 1 | 4 2 | 28 | | 0.230347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069908 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074852 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071376 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078497 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097775 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088501 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090294 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081930 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189819 Printed all double excitations greater than 0.062997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0827 % Double Excitation Contribution : 9.9173 % ||T1||/||T2|| : 3.0139 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 | 27 | | 0.915871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.112312 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.119004 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107327 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.121179 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.123134 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064737 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 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= 0.281678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155832 4.240395 2 0.235473 6.407549 3 0.281678 7.664845 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 -7.769788797612867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9461 % Double Excitation Contribution : 11.0539 % ||T1||/||T2|| : 2.8367 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 | 25 | | 0.754938 | | 2 1 | 2 2 | 26 | | 0.509630 | | 2 1 | 3 2 | 27 | | -0.202078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104833 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097918 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095271 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089249 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099456 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076157 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188623 Printed all double excitations greater than 0.066495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0783 % Double Excitation Contribution : 9.9217 % ||T1||/||T2|| : 3.0131 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 | 25 | | -0.561065 | | 2 1 | 2 2 | 26 | | 0.723812 | | 2 1 | 4 2 | 28 | | 0.230347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069908 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074852 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071376 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078497 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097775 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088501 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090294 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081930 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189819 Printed all double excitations greater than 0.062997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0827 % Double Excitation Contribution : 9.9173 % ||T1||/||T2|| : 3.0139 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 | 27 | | 0.915871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.112312 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.119004 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107327 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.121179 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.123134 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064737 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 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= 0.235473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155834 4.240454 2 0.235475 6.407589 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.815992103449286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9462 % Double Excitation Contribution : 11.0538 % ||T1||/||T2|| : 2.8367 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 | 25 | | 0.754947 | | 2 1 | 2 2 | 26 | | 0.509619 | | 2 1 | 3 2 | 27 | | -0.202077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104834 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097919 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095272 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089250 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099457 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076155 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188623 Printed all double excitations greater than 0.066495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0783 % Double Excitation Contribution : 9.9217 % ||T1||/||T2|| : 3.0131 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 | 25 | | -0.561054 | | 2 1 | 2 2 | 26 | | 0.723819 | | 2 1 | 4 2 | 28 | | 0.230349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069906 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074851 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071375 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078496 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097776 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088502 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090295 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081931 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189819 Printed all double excitations greater than 0.062998 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155837 4.240554 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.895629163033500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9462 % Double Excitation Contribution : 11.0538 % ||T1||/||T2|| : 2.8367 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 | 25 | | 0.754947 | | 2 1 | 2 2 | 26 | | 0.509619 | | 2 1 | 3 2 | 27 | | -0.202077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104834 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097919 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095272 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089250 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099457 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076155 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188623 Printed all double excitations greater than 0.066495 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.267246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1452030493 3.9511759636 2 0.2325317242 6.3275100871 3 0.2672605667 7.2725299653 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.906263610838193 @@ 2 2 -7.818934936002287 @@ 2 3 -7.784206093436492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8450 % Double Excitation Contribution (+/-): 0.0064 % / 2.1486 % ||T1||/||T2|| : 6.7382 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 | 25 | | 0.733936 | | 2 1 | 2 2 | 26 | | 0.552202 | | 2 1 | 3 2 | 27 | | -0.311107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032699 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5283 % Double Excitation Contribution (+/-): 0.0041 % / 2.4676 % ||T1||/||T2|| : 6.2816 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 | 25 | | -0.647455 | | 2 1 | 2 2 | 26 | | 0.672998 | | 2 1 | 3 2 | 27 | | -0.199060 | | 2 1 | 4 2 | 28 | | 0.227646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7482 % Double Excitation Contribution (+/-): 0.0031 % / 2.2486 % ||T1||/||T2|| : 6.5886 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 | 26 | | 0.342357 | | 2 1 | 3 2 | 27 | | 0.892642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056999 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049890 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044823 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042253 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030012 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= 0.267261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145203 3.951176 2 0.232532 6.327510 3 0.267261 7.272530 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 -7.784206093159193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8450 % Double Excitation Contribution (+/-): 0.0064 % / 2.1486 % ||T1||/||T2|| : 6.7382 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 | 25 | | 0.733936 | | 2 1 | 2 2 | 26 | | 0.552202 | | 2 1 | 3 2 | 27 | | -0.311107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032699 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5283 % Double Excitation Contribution (+/-): 0.0041 % / 2.4676 % ||T1||/||T2|| : 6.2816 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 | 25 | | -0.647455 | | 2 1 | 2 2 | 26 | | 0.672998 | | 2 1 | 3 2 | 27 | | -0.199060 | | 2 1 | 4 2 | 28 | | 0.227646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7482 % Double Excitation Contribution (+/-): 0.0031 % / 2.2486 % ||T1||/||T2|| : 6.5886 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 | 26 | | 0.342357 | | 2 1 | 3 2 | 27 | | 0.892642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056999 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049890 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044823 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042253 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030012 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= 0.232532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145203 3.951165 2 0.232531 6.327494 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.818935519354396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8450 % Double Excitation Contribution (+/-): 0.0064 % / 2.1486 % ||T1||/||T2|| : 6.7382 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 | 25 | | 0.733937 | | 2 1 | 2 2 | 26 | | 0.552201 | | 2 1 | 3 2 | 27 | | -0.311106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032698 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5283 % Double Excitation Contribution (+/-): 0.0041 % / 2.4676 % ||T1||/||T2|| : 6.2816 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 | 25 | | -0.647452 | | 2 1 | 2 2 | 26 | | 0.672999 | | 2 1 | 3 2 | 27 | | -0.199061 | | 2 1 | 4 2 | 28 | | 0.227646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031443 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145202 3.951138 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.906265014519949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8450 % Double Excitation Contribution (+/-): 0.0064 % / 2.1486 % ||T1||/||T2|| : 6.7382 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 | 25 | | 0.733937 | | 2 1 | 2 2 | 26 | | 0.552201 | | 2 1 | 3 2 | 27 | | -0.311106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032698 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029360 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.281660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1558316519 4.2403949527 2 0.2354731082 6.4075492195 3 0.2816778629 7.6648445499 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.895635008234332 @@ 3 2 -7.815993551918352 @@ 3 3 -7.769788797293654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9461 % Double Excitation Contribution : 11.0539 % ||T1||/||T2|| : 2.8367 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 | 25 | | 0.754938 | | 3 1 | 2 2 | 26 | | 0.509630 | | 3 1 | 3 2 | 27 | | -0.202078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104833 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097918 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095271 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089249 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099456 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076157 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188623 Printed all double excitations greater than 0.066495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0783 % Double Excitation Contribution : 9.9217 % ||T1||/||T2|| : 3.0131 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 | 25 | | -0.561065 | | 3 1 | 2 2 | 26 | | 0.723812 | | 3 1 | 4 2 | 28 | | 0.230347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069908 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074852 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071376 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078497 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097775 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088501 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090294 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081930 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189819 Printed all double excitations greater than 0.062997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0827 % Double Excitation Contribution : 9.9173 % ||T1||/||T2|| : 3.0139 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 | 27 | | 0.915871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.112312 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.119004 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107327 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.121179 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.123134 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064737 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 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= 0.281678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155832 4.240395 2 0.235473 6.407549 3 0.281678 7.664845 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 -7.769788797612869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9461 % Double Excitation Contribution : 11.0539 % ||T1||/||T2|| : 2.8367 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 | 25 | | 0.754938 | | 3 1 | 2 2 | 26 | | 0.509630 | | 3 1 | 3 2 | 27 | | -0.202078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104833 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097918 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095271 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089249 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099456 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076157 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188623 Printed all double excitations greater than 0.066495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0783 % Double Excitation Contribution : 9.9217 % ||T1||/||T2|| : 3.0131 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 | 25 | | -0.561065 | | 3 1 | 2 2 | 26 | | 0.723812 | | 3 1 | 4 2 | 28 | | 0.230347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069908 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074852 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071376 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078497 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097775 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088501 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090294 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081930 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189819 Printed all double excitations greater than 0.062997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0827 % Double Excitation Contribution : 9.9173 % ||T1||/||T2|| : 3.0139 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 | 27 | | 0.915871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.112312 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.119004 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107327 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.121179 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.123134 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064737 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 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= 0.235473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155834 4.240454 2 0.235475 6.407589 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.815992103449285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9462 % Double Excitation Contribution : 11.0538 % ||T1||/||T2|| : 2.8367 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 | 25 | | 0.754947 | | 3 1 | 2 2 | 26 | | 0.509619 | | 3 1 | 3 2 | 27 | | -0.202077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104834 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097919 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095272 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089250 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099457 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076155 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188623 Printed all double excitations greater than 0.066495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0783 % Double Excitation Contribution : 9.9217 % ||T1||/||T2|| : 3.0131 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 | 25 | | -0.561054 | | 3 1 | 2 2 | 26 | | 0.723819 | | 3 1 | 4 2 | 28 | | 0.230349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069906 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074851 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071375 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078496 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097776 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088502 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090295 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081931 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189819 Printed all double excitations greater than 0.062998 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155837 4.240554 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.895629163033500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9462 % Double Excitation Contribution : 11.0538 % ||T1||/||T2|| : 2.8367 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 | 25 | | 0.754947 | | 3 1 | 2 2 | 26 | | 0.509619 | | 3 1 | 3 2 | 27 | | -0.202077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104834 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097919 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095272 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089250 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099457 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076155 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188623 Printed all double excitations greater than 0.066495 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.267246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1452030493 3.9511759636 2 0.2325317242 6.3275100871 3 0.2672605667 7.2725299653 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.906263610838193 @@ 3 2 -7.818934936002285 @@ 3 3 -7.784206093436493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8450 % Double Excitation Contribution (+/-): 0.0064 % / 2.1486 % ||T1||/||T2|| : 6.7382 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 | 25 | | 0.733936 | | 3 1 | 2 2 | 26 | | 0.552202 | | 3 1 | 3 2 | 27 | | -0.311107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032699 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5283 % Double Excitation Contribution (+/-): 0.0041 % / 2.4676 % ||T1||/||T2|| : 6.2816 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 | 25 | | -0.647455 | | 3 1 | 2 2 | 26 | | 0.672998 | | 3 1 | 3 2 | 27 | | -0.199060 | | 3 1 | 4 2 | 28 | | 0.227646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7482 % Double Excitation Contribution (+/-): 0.0031 % / 2.2486 % ||T1||/||T2|| : 6.5886 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 | 26 | | 0.342357 | | 3 1 | 3 2 | 27 | | 0.892642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056999 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049890 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044823 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042253 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030012 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= 0.267261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145203 3.951176 2 0.232532 6.327510 3 0.267261 7.272530 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 -7.784206093159197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8450 % Double Excitation Contribution (+/-): 0.0064 % / 2.1486 % ||T1||/||T2|| : 6.7382 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 | 25 | | 0.733936 | | 3 1 | 2 2 | 26 | | 0.552202 | | 3 1 | 3 2 | 27 | | -0.311107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032699 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5283 % Double Excitation Contribution (+/-): 0.0041 % / 2.4676 % ||T1||/||T2|| : 6.2816 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 | 25 | | -0.647455 | | 3 1 | 2 2 | 26 | | 0.672998 | | 3 1 | 3 2 | 27 | | -0.199060 | | 3 1 | 4 2 | 28 | | 0.227646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7482 % Double Excitation Contribution (+/-): 0.0031 % / 2.2486 % ||T1||/||T2|| : 6.5886 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 | 26 | | 0.342357 | | 3 1 | 3 2 | 27 | | 0.892642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056999 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049890 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044823 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042253 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030012 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= 0.232532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145203 3.951165 2 0.232531 6.327494 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.818935519354395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8450 % Double Excitation Contribution (+/-): 0.0064 % / 2.1486 % ||T1||/||T2|| : 6.7382 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 | 25 | | 0.733937 | | 3 1 | 2 2 | 26 | | 0.552201 | | 3 1 | 3 2 | 27 | | -0.311106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032698 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5283 % Double Excitation Contribution (+/-): 0.0041 % / 2.4676 % ||T1||/||T2|| : 6.2816 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 | 25 | | -0.647452 | | 3 1 | 2 2 | 26 | | 0.672999 | | 3 1 | 3 2 | 27 | | -0.199061 | | 3 1 | 4 2 | 28 | | 0.227646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031443 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145202 3.951138 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.906265014519949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8450 % Double Excitation Contribution (+/-): 0.0064 % / 2.1486 % ||T1||/||T2|| : 6.7382 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 | 25 | | 0.733937 | | 3 1 | 2 2 | 26 | | 0.552201 | | 3 1 | 3 2 | 27 | | -0.311106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032698 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029360 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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= 0.549424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2801529621 7.6233498890 2 0.5258946815 14.3103222334 3 0.5488011125 14.9336379260 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.771313698070605 @@ 4 2 -7.525571978619521 @@ 4 3 -7.502665547701468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9247 % Double Excitation Contribution : 10.0753 % ||T1||/||T2|| : 2.9875 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 | 12 | | 0.939641 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.124125 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118605 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.112410 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.109976 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.122630 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.066217 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.078124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.189657 Printed all double excitations greater than 0.063483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0499 % Double Excitation Contribution : 60.9501 % ||T1||/||T2|| : 0.8004 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 | 13 | | 0.305183 | | 4 1 | 3 2 | 14 | | 0.535167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.242666 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.233427 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.226629 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.233427 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202465 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.216692 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.226629 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.216692 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.181181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9044 Printed all single excitations greater than 0.124980 Printed all double excitations greater than 0.156141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5317 % Double Excitation Contribution : 27.4683 % ||T1||/||T2|| : 1.6250 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 | 13 | | 0.845463 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.170874 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.139359 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.144541 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.139359 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.144541 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.122992 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110459 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.113625 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.111143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.170331 Printed all double excitations greater than 0.104820 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= 0.548801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280153 7.623350 2 0.525895 14.310329 3 0.548801 14.933640 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.502665453507971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9247 % Double Excitation Contribution : 10.0753 % ||T1||/||T2|| : 2.9875 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 | 12 | | 0.939641 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.124125 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118605 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.112410 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.109976 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.122630 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.066217 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.078124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.189657 Printed all double excitations greater than 0.063483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0502 % Double Excitation Contribution : 60.9498 % ||T1||/||T2|| : 0.8004 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 | 13 | | 0.305188 | | 4 1 | 3 2 | 14 | | 0.535168 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.242665 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.233426 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.226628 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.233426 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202464 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.216691 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.226628 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.216691 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.181181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9044 Printed all single excitations greater than 0.124980 Printed all double excitations greater than 0.156141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5314 % Double Excitation Contribution : 27.4686 % ||T1||/||T2|| : 1.6250 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 | 13 | | 0.845461 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.170875 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.139360 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.144542 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.139360 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.144542 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.122992 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110459 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.113624 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.111143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.170331 Printed all double excitations greater than 0.104821 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= 0.525895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280153 7.623364 2 0.525904 14.310588 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.525562225030162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9247 % Double Excitation Contribution : 10.0753 % ||T1||/||T2|| : 2.9875 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 | 12 | | 0.939641 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.124125 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118605 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.112410 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.109976 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.122630 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.066217 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.078124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.189657 Printed all double excitations greater than 0.063483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0502 % Double Excitation Contribution : 60.9498 % ||T1||/||T2|| : 0.8004 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 | 13 | | 0.305188 | | 4 1 | 3 2 | 14 | | 0.535168 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.242665 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.233426 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.226628 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.233426 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202464 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.216691 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.226628 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.216691 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.181181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9044 Printed all single excitations greater than 0.124980 Printed all double excitations greater than 0.156141 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280158 7.623498 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.771308270933315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9298 % Double Excitation Contribution : 10.0702 % ||T1||/||T2|| : 2.9884 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 | 12 | | 0.939668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.124059 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118569 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.112387 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.109952 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.122619 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.066215 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.078122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.189663 Printed all double excitations greater than 0.063467 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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= 0.560313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2800129068 7.6195387920 2 0.5417903127 14.7428643592 3 0.5603107960 15.2468323480 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.771453753313047 @@ 4 2 -7.509676347496610 @@ 4 3 -7.491155864122877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4266 % Double Excitation Contribution (+/-): 0.0028 % / 2.5706 % ||T1||/||T2|| : 6.1530 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 | 12 | | 0.977490 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.063796 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060984 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.057283 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.056664 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063402 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.034174 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.040564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2884 % Double Excitation Contribution (+/-): 0.0044 % / 2.7073 % ||T1||/||T2|| : 5.9898 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 | 13 | | -0.798168 | | 4 1 | 3 2 | 14 | | -0.561283 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052874 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.048730 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.048765 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043996 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049472 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.034335 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036412 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.033173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4753 % Double Excitation Contribution (+/-): 0.0036 % / 2.5211 % ||T1||/||T2|| : 6.2136 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 | 13 | | -0.564922 | | 4 1 | 3 2 | 14 | | 0.805387 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037727 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035658 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034602 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.032599 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.036929 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.049915 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046817 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.044151 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042339 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.047142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.031778 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= 0.560311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280013 7.619539 2 0.541790 14.742864 3 0.560311 15.246832 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.491155864158477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4266 % Double Excitation Contribution (+/-): 0.0028 % / 2.5706 % ||T1||/||T2|| : 6.1530 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 | 12 | | 0.977490 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.063796 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060984 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.057283 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.056664 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063402 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.034174 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.040564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2884 % Double Excitation Contribution (+/-): 0.0044 % / 2.7073 % ||T1||/||T2|| : 5.9898 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 | 13 | | -0.798168 | | 4 1 | 3 2 | 14 | | -0.561283 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052874 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.048730 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.048765 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043996 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049472 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.034335 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036412 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.033173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4753 % Double Excitation Contribution (+/-): 0.0036 % / 2.5211 % ||T1||/||T2|| : 6.2136 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 | 13 | | -0.564922 | | 4 1 | 3 2 | 14 | | 0.805387 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037727 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035658 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034602 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.032599 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.036929 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.049915 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046817 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.044151 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042339 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.047142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.031778 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= 0.541790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280012 7.619527 2 0.541790 14.742855 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.509676698876146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4266 % Double Excitation Contribution (+/-): 0.0028 % / 2.5706 % ||T1||/||T2|| : 6.1530 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 | 12 | | 0.977490 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.063796 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060984 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.057283 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.056664 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063402 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.034174 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.040564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2884 % Double Excitation Contribution (+/-): 0.0044 % / 2.7073 % ||T1||/||T2|| : 5.9898 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 | 13 | | -0.798168 | | 4 1 | 3 2 | 14 | | -0.561283 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052874 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.048730 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.048765 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043996 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049472 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.034335 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036412 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.033173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032934 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280007 7.619365 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.771460134741575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4266 % Double Excitation Contribution (+/-): 0.0028 % / 2.5706 % ||T1||/||T2|| : 6.1530 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 | 12 | | 0.977490 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.063796 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060984 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.057283 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.056664 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063402 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.034174 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.040564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032084 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9815698928 Total MP2 energy: -8.0388647239 Total CC2 energy: -8.0390383089 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1285820 | 3.49890 | 28220.495 | 95.15 | | ^1A1 | 2 | 0.2169321 | 5.90302 | 47611.103 | 95.66 | | ^1A1 | 3 | 0.2314488 | 6.29804 | 50797.139 | 95.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1077556 | 2.93218 | 23649.619 | 99.46 | | ^3A1 | 2 | 0.2016607 | 5.48747 | 44259.407 | 99.22 | | ^3A1 | 3 | 0.2192172 | 5.96520 | 48112.607 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1651244 | 4.49326 | 36240.622 | 94.70 | | ^1B1 | 2 | 0.2423560 | 6.59484 | 53191.002 | 95.06 | | ^1B1 | 3 | 0.2901884 | 7.89643 | 63688.982 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1525582 | 4.15132 | 33482.644 | 99.31 | | ^3B1 | 2 | 0.2386834 | 6.49491 | 52384.946 | 98.87 | | ^3B1 | 3 | 0.2738622 | 7.45217 | 60105.808 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1651244 | 4.49326 | 36240.622 | 94.70 | | ^1B2 | 2 | 0.2423560 | 6.59484 | 53191.002 | 95.06 | | ^1B2 | 3 | 0.2901884 | 7.89643 | 63688.982 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1525582 | 4.15132 | 33482.644 | 99.31 | | ^3B2 | 2 | 0.2386834 | 6.49491 | 52384.946 | 98.87 | | ^3B2 | 3 | 0.2738622 | 7.45217 | 60105.808 | 99.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2876085 | 7.82623 | 63122.772 | 95.05 | | ^1A2 | 2 | 0.5498637 | 14.96255 | 120681.124 | 94.22 | | ^1A2 | 3 | 0.5706020 | 15.52687 | 125232.655 | 94.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2888499 | 7.86001 | 63395.221 | 99.02 | | ^3A2 | 2 | 0.5519392 | 15.01903 | 121136.657 | 99.05 | | ^3A2 | 3 | 0.5692708 | 15.49065 | 124940.487 | 99.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9104562708 2 ^1A1 -7.8221061591 3 ^1A1 -7.8075895127 1 ^3A1 -7.9312827138 2 ^3A1 -7.8373776105 3 ^3A1 -7.8198211394 1 ^1B1 -7.8739138816 2 ^1B1 -7.7966822697 3 ^1B1 -7.7488499533 1 ^3B1 -7.8864801556 2 ^3B1 -7.8003549321 3 ^3B1 -7.7651760957 1 ^1B2 -7.8739138816 2 ^1B2 -7.7966822697 3 ^1B2 -7.7488499533 1 ^3B2 -7.8864801556 2 ^3B2 -7.8003549321 3 ^3B2 -7.7651760957 1 ^1A2 -7.7514297954 2 ^1A2 -7.4891746438 3 ^1A2 -7.4684363443 1 ^3A2 -7.7501884241 2 ^3A2 -7.4870990826 3 ^3A2 -7.4697675581 Total SCF energy: -7.9815698928 Total RSTAR energy: -8.0390383089 Total CCSD energy: -8.0513432725 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1191865 | 3.24323 | 26158.416 | 89.21 | | ^1A1 | 2 | 0.2100023 | 5.71445 | 46090.171 | 90.93 | | ^1A1 | 3 | 0.2249895 | 6.12227 | 49379.477 | 91.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1041144 | 2.83310 | 22850.479 | 98.59 | | ^3A1 | 2 | 0.1974931 | 5.37406 | 43344.725 | 98.12 | | ^3A1 | 3 | 0.2144617 | 5.83580 | 47068.913 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1559654 | 4.24403 | 34230.451 | 89.10 | | ^1B1 | 2 | 0.2355296 | 6.40909 | 51692.766 | 90.20 | | ^1B1 | 3 | 0.2816595 | 7.66435 | 61817.118 | 90.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1452476 | 3.95239 | 31878.154 | 97.88 | | ^3B1 | 2 | 0.2325384 | 6.32769 | 51036.287 | 97.56 | | ^3B1 | 3 | 0.2672458 | 7.27213 | 58653.676 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1559654 | 4.24403 | 34230.451 | 89.10 | | ^1B2 | 2 | 0.2355296 | 6.40909 | 51692.766 | 90.20 | | ^1B2 | 3 | 0.2816595 | 7.66435 | 61817.118 | 90.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1452476 | 3.95239 | 31878.154 | 97.88 | | ^3B2 | 2 | 0.2325384 | 6.32769 | 51036.287 | 97.56 | | ^3B2 | 3 | 0.2672458 | 7.27213 | 58653.676 | 97.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2801467 | 7.62318 | 61485.099 | 90.03 | | ^1A2 | 2 | 0.5276734 | 14.35872 | 115810.919 | 43.63 | | ^1A2 | 3 | 0.5494241 | 14.95059 | 120584.641 | 71.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2799869 | 7.61883 | 61450.026 | 97.46 | | ^3A2 | 2 | 0.5418263 | 14.74384 | 118917.135 | 97.33 | | ^3A2 | 3 | 0.5603126 | 15.24688 | 122974.400 | 97.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9321567584 2 ^1A1 -7.8413409999 3 ^1A1 -7.8263538165 1 ^3A1 -7.9472288291 2 ^3A1 -7.8538501703 3 ^3A1 -7.8368815234 1 ^1B1 -7.8953778622 2 ^1B1 -7.8158137000 3 ^1B1 -7.7696837568 1 ^3B1 -7.9060957128 2 ^3B1 -7.8188048353 3 ^3B1 -7.7840974563 1 ^1B2 -7.8953778622 2 ^1B2 -7.8158137000 3 ^1B2 -7.7696837568 1 ^3B2 -7.9060957128 2 ^3B2 -7.8188048353 3 ^3B2 -7.7840974563 1 ^1A2 -7.7711965464 2 ^1A2 -7.5236698944 3 ^1A2 -7.5019192186 1 ^3A2 -7.7713563517 2 ^3A2 -7.5095169344 3 ^3A2 -7.4910306731 Total SCF energy: -7.9815698928 Total RSTAR energy: -8.0513432725 Total CC3 energy: -8.0514666602 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1188988 | 3.23540 | 26095.279 | 88.99 | | ^1A1 | 2 | 0.2100163 | 5.71483 | 46093.252 | 90.85 | | ^1A1 | 3 | 0.2249528 | 6.12128 | 49371.440 | 90.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1040779 | 2.83210 | 22842.456 | 98.57 | | ^3A1 | 2 | 0.1975318 | 5.37511 | 43353.224 | 98.10 | | ^3A1 | 3 | 0.2144734 | 5.83612 | 47071.472 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1558375 | 4.24055 | 34202.377 | 88.95 | | ^1B1 | 2 | 0.2354746 | 6.40759 | 51680.691 | 90.08 | | ^1B1 | 3 | 0.2816779 | 7.66484 | 61821.144 | 90.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1452016 | 3.95114 | 31868.077 | 97.84 | | ^3B1 | 2 | 0.2325311 | 6.32749 | 51034.686 | 97.53 | | ^3B1 | 3 | 0.2672606 | 7.27253 | 58656.914 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1558375 | 4.24055 | 34202.377 | 88.95 | | ^1B2 | 2 | 0.2354746 | 6.40759 | 51680.691 | 90.08 | | ^1B2 | 3 | 0.2816779 | 7.66484 | 61821.144 | 90.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1452016 | 3.95114 | 31868.077 | 97.84 | | ^3B2 | 2 | 0.2325311 | 6.32749 | 51034.686 | 97.53 | | ^3B2 | 3 | 0.2672606 | 7.27253 | 58656.914 | 97.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2801584 | 7.62350 | 61487.659 | 89.93 | | ^1A2 | 2 | 0.5259044 | 14.31059 | 115422.681 | 39.05 | | ^1A2 | 3 | 0.5488012 | 14.93364 | 120447.941 | 72.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2800065 | 7.61937 | 61454.328 | 97.43 | | ^3A2 | 2 | 0.5417900 | 14.74285 | 118909.151 | 97.29 | | ^3A2 | 3 | 0.5603108 | 15.24683 | 122974.004 | 97.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9325678179 2 ^1A1 -7.8414503495 3 ^1A1 -7.8265138269 1 ^3A1 -7.9473887717 2 ^3A1 -7.8539348354 3 ^3A1 -7.8369932515 1 ^1B1 -7.8956291630 2 ^1B1 -7.8159921034 3 ^1B1 -7.7697887976 1 ^3B1 -7.9062650145 2 ^3B1 -7.8189355194 3 ^3B1 -7.7842060932 1 ^1B2 -7.8956291630 2 ^1B2 -7.8159921034 3 ^1B2 -7.7697887976 1 ^3B2 -7.9062650145 2 ^3B2 -7.8189355194 3 ^3B2 -7.7842060932 1 ^1A2 -7.7713082709 2 ^1A2 -7.5255622250 3 ^1A2 -7.5026654535 1 ^3A2 -7.7714601347 2 ^3A2 -7.5096766989 3 ^3A2 -7.4911558642 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2644.243 670.113 Date and time (Linux) : Sat Jan 18 07:59:08 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 44 minutes 8 seconds Total wall time used in DALTON: 11 minutes 11 seconds Date and time (Linux) : Sat Jan 18 07:59:08 2020 Host name : nazare095.cluster