************************************************************************ *************** 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 07:40:53 2020 Host name : nazare094.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 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.41449314 Isotope 1 1 : 0.00000000 0.00000000 2.88550686 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 -0.4144931411 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.687345 0.000000 1.000000 0.000000 IC 2.687345 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 188058.84 MHz ( 6.272968 cm-1) @ Nuclear repulsion energy : 0.909090909091 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 1.64202744 4.17361717 13.92168836 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 1.28 seconds Total CPU time used in HERMIT: 1.44 seconds Total wall time used in HERMIT: 0.37 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 -2.481103 -0.577372 -0.171678 -0.073847 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 07:40:53 2020 Host name : nazare094.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 0.78 seconds WALL time used in FORMSUP is 0.20 seconds @ 1 -7.92928364662 7.66D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.965357 @ MULPOP Li 0.66; H -0.66; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98096542194 1.61D-01 -5.17D-02 2 0 0 0 Virial theorem: -V/T = 1.999084 @ MULPOP Li 0.46; H -0.46; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98501758204 2.52D-02 -4.05D-03 2 0 0 0 Virial theorem: -V/T = 2.005478 @ MULPOP Li 0.36; H -0.36; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98517186031 4.16D-03 -1.54D-04 2 0 0 0 Virial theorem: -V/T = 2.006041 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 5 -7.98517961133 1.11D-03 -7.75D-06 2 0 0 0 Virial theorem: -V/T = 2.005972 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 6 -7.98518040674 2.32D-04 -7.95D-07 2 0 0 0 Virial theorem: -V/T = 2.005947 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 7 -7.98518043887 3.81D-05 -3.21D-08 2 0 0 0 Virial theorem: -V/T = 2.005942 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 8 -7.98518043960 2.92D-06 -7.30D-10 2 0 0 0 Virial theorem: -V/T = 2.005942 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 9 -7.98518043960 2.57D-07 -2.72D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.985180439605 2.57D-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 -2.45910886 -0.29335563 -0.00716446 0.05097888 0.05818879 0.13914290 0.16548616 0.17406557 0.22968735 0.31685379 0.39270931 0.40554964 0.45275822 0.50376649 0.55513720 0.64759627 0.72653557 0.81225810 0.95757128 0.98703898 1.22322794 1.23377043 2 B1 0.02835297 0.09737230 0.17334910 0.27686006 0.45597088 0.48418205 0.49274306 0.64986921 0.92859869 0.99665420 1.23768790 1.29779533 1.33729112 1.44671144 1.48058690 1.96828873 2.29014919 3.06668014 4.29749574 4.86340405 3 B2 0.02835297 0.09737230 0.17334910 0.27686006 0.45597088 0.48418205 0.49274306 0.64986921 0.92859869 0.99665420 1.23768790 1.29779533 1.33729112 1.44671144 1.48058690 1.96828873 2.29014919 3.06668014 4.29749574 4.86340405 4 A2 0.16548616 0.45275822 0.50376649 0.98703898 1.23377043 1.23630932 1.35053778 1.96217969 2.51039920 6.32408148 8.48336230 E(LUMO) : -0.00716446 au (symmetry 1) - E(HOMO) : -0.29335563 au (symmetry 1) ------------------------------------------ gap : 0.28619117 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.171 0.294 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.985180439605 @ Nuclear repulsion: 0.909090909091 @ Electronic energy: -8.894271348696 @ Final gradient norm: 0.000000256519 Date and time (Linux) : Sat Jan 18 07:40:54 2020 Host name : nazare094.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 1.0023 -0.0053 -0.0073 0.0558 0.0105 -0.0331 -0.0000 2 Li :s 0.0086 0.1643 -0.1078 -0.0340 0.0531 -0.0386 -0.0000 3 Li :s 0.0248 0.0356 -8.0290 35.6640 5.6171 -22.3968 -0.0000 4 Li :s -0.0056 0.3945 14.1417 -63.6122 -10.0515 38.9430 0.0000 5 Li :s 0.0003 0.0350 -2.1516 6.6162 1.3609 -2.8937 -0.0000 6 Li :pz -0.0207 0.0549 0.0326 0.0307 -0.0312 0.0185 0.0000 7 Li :pz 0.0400 0.1198 0.1081 -0.0087 0.1960 -0.2057 -0.0000 8 Li :pz 0.0030 0.0688 0.0622 0.6430 -1.4569 1.0332 0.0000 9 Li :pz -0.0007 0.0107 0.4703 -0.3153 1.5567 -0.6034 -0.0000 10 Li :dxx -0.0001 -0.0039 0.0266 -0.0644 0.0358 0.1944 -0.3980 11 Li :dyy -0.0001 -0.0039 0.0266 -0.0644 0.0358 0.1944 0.3980 12 Li :dzz -0.0010 0.0079 -0.0019 -0.0829 -0.1048 -0.2953 -0.0000 13 Li :dxx -0.0054 -0.0071 -0.1263 0.3299 -0.1627 -0.8915 1.7839 14 Li :dyy -0.0054 -0.0071 -0.1263 0.3299 -0.1627 -0.8915 -1.7839 15 Li :dzz -0.0068 -0.0042 0.0030 0.3981 0.4842 1.3214 0.0000 16 Li :dxx 0.0005 -0.0359 -1.5291 6.9680 1.1992 -4.0298 -0.8981 17 Li :dyy 0.0005 -0.0359 -1.5291 6.9680 1.1992 -4.0298 0.8981 18 Li :dzz 0.0005 -0.0189 -1.6087 6.9159 0.8569 -5.2825 -0.0000 19 Li :fxxz -0.0026 -0.0014 -0.0015 0.0074 -0.0208 0.0202 -0.0142 20 Li :fyyz -0.0026 -0.0014 -0.0015 0.0074 -0.0208 0.0202 0.0142 21 Li :fzzz -0.0030 0.0028 -0.0004 0.0058 -0.0139 0.0163 -0.0000 22 Li :fxxz -0.0035 -0.0032 0.0052 -0.0130 0.0437 -0.0652 0.0441 23 Li :fyyz -0.0035 -0.0032 0.0052 -0.0130 0.0437 -0.0652 -0.0441 24 Li :fzzz -0.0035 -0.0006 0.0043 -0.0120 0.0386 -0.0369 -0.0000 25 Li :g500 0.0003 -0.0001 0.0062 -0.0102 0.0145 0.0589 -0.1359 26 Li :g500 0.0005 -0.0003 0.0124 -0.0204 0.0290 0.1177 0.0000 27 Li :g500 0.0008 0.0001 0.0026 -0.0265 -0.0192 -0.0494 -0.1356 28 Li :g500 0.0003 -0.0001 0.0062 -0.0102 0.0145 0.0589 0.1359 29 Li :g500 0.0008 0.0001 0.0026 -0.0265 -0.0192 -0.0494 0.1356 30 Li :g500 0.0004 0.0013 -0.0036 -0.0164 -0.0326 -0.1083 -0.0000 31 H :s 0.0046 0.7515 0.1233 0.0355 -0.1556 -0.1962 0.0000 32 H :s -0.0005 -0.0312 -0.0004 -0.0085 0.0303 0.0379 0.0000 33 H :s 0.0004 -0.1031 -0.0331 0.0390 -0.1404 -0.0864 -0.0000 34 H :s -0.0009 0.0545 0.0636 -0.0596 0.3084 0.2604 0.0000 35 H :pz 0.0012 -0.0002 0.0059 -0.0063 0.0190 0.0336 -0.0000 36 H :pz -0.0046 -0.0059 -0.0221 0.0248 -0.0689 -0.1283 0.0000 37 H :pz -0.0006 -0.0041 0.0096 -0.0074 0.0351 0.0569 -0.0000 44 H :fxxz 0.0005 0.0003 0.0021 -0.0022 0.0068 0.0120 -0.0002 45 H :fyyz 0.0005 0.0003 0.0021 -0.0022 0.0068 0.0120 0.0002 46 H :fzzz 0.0004 0.0002 0.0023 -0.0025 0.0072 0.0134 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0902 0.0206 0.0295 -0.0095 0.0137 2 Li :s -0.3514 0.0074 0.0517 0.1226 0.2929 3 Li :s -62.6440 7.7162 22.1701 -44.8072 -54.4241 4 Li :s 107.3462 -16.3564 -34.1566 79.9693 93.9165 5 Li :s -7.0877 1.1933 1.7137 -3.9328 -4.5067 6 Li :pz 0.0231 0.0414 0.0952 -0.0164 0.0056 7 Li :pz 0.4119 0.5160 2.0053 0.7461 -0.0205 8 Li :pz -0.7891 -4.5163 1.0422 1.1476 -1.1204 9 Li :pz 0.3031 1.1266 0.2259 -0.0748 0.2356 10 Li :dxx 0.0287 0.1599 -0.0912 0.1880 -0.4392 11 Li :dyy 0.0287 0.1599 -0.0912 0.1880 -0.4392 12 Li :dzz 0.1684 -0.3683 0.3277 -0.6971 0.3270 13 Li :dxx -0.2011 -0.7313 0.4464 -1.0014 1.9514 14 Li :dyy -0.2011 -0.7313 0.4464 -1.0014 1.9514 15 Li :dzz -0.8462 1.6327 -1.3970 3.4342 -1.7439 16 Li :dxx -12.5299 2.1470 4.0371 -9.6169 -12.0744 17 Li :dyy -12.5299 2.1470 4.0371 -9.6169 -12.0744 18 Li :dzz -12.2379 0.0985 5.9861 -9.9107 -11.5146 19 Li :fxxz -0.0192 -0.0534 -0.0569 -0.0212 -0.0284 20 Li :fyyz -0.0192 -0.0534 -0.0569 -0.0212 -0.0284 21 Li :fzzz -0.0156 -0.0327 -0.0424 0.0030 -0.0288 22 Li :fxxz 0.0555 0.1255 0.1196 -0.0109 0.0807 23 Li :fyyz 0.0555 0.1255 0.1196 -0.0109 0.0807 24 Li :fzzz 0.0408 0.0586 0.2175 0.0600 0.0612 25 Li :g500 -0.0095 0.0571 -0.0259 0.0610 -0.1599 26 Li :g500 -0.0191 0.1141 -0.0519 0.1221 -0.3198 27 Li :g500 0.0304 -0.0622 0.0830 -0.2028 -0.0465 28 Li :g500 -0.0095 0.0571 -0.0259 0.0610 -0.1599 29 Li :g500 0.0304 -0.0622 0.0830 -0.2028 -0.0465 30 Li :g500 0.0397 -0.1210 0.1245 -0.2523 0.1116 31 H :s 0.0367 0.3987 -0.3114 0.1235 -0.1285 32 H :s 0.0082 0.1330 -0.1014 0.0021 0.0312 33 H :s -0.0749 -1.0647 0.7724 0.2676 -0.3639 34 H :s 0.1848 4.6341 -5.9172 -3.3680 1.5362 35 H :pz 0.0107 -0.0360 0.1410 0.2089 -0.0727 36 H :pz -0.0359 0.1284 -0.5430 -0.7935 0.2639 37 H :pz 0.0184 -0.1479 0.3988 0.5124 -0.1977 41 H :dxx 0.0027 0.0527 -0.0552 -0.0309 0.0215 42 H :dyy 0.0027 0.0527 -0.0552 -0.0309 0.0215 43 H :dzz 0.0061 0.0591 -0.0512 -0.0452 0.0333 44 H :fxxz 0.0035 -0.0141 0.0542 0.0772 -0.0266 45 H :fyyz 0.0035 -0.0141 0.0542 0.0772 -0.0266 46 H :fzzz 0.0039 -0.0128 0.0534 0.0803 -0.0273 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0217 0.0720 -0.0275 0.1039 -0.0291 0.0000 0.0216 2 Li :px 0.1757 -0.2706 -0.0718 1.6728 -0.1781 0.0000 0.0966 3 Li :px -0.4170 2.0967 -0.2381 -2.8281 0.1688 -0.0000 0.0179 4 Li :px 1.1895 -1.3514 0.0922 0.9857 -0.0468 -0.0000 -0.0097 5 Li :dxz -0.0925 -0.0950 -0.7890 0.1000 1.5988 -0.0000 -0.9488 6 Li :dxz 0.4066 0.3943 3.5393 -0.5539 -7.3757 -0.0000 4.4771 7 Li :dxz -0.2039 -0.3050 -1.7474 0.0744 1.6249 0.0000 -0.8549 8 Li :fxxx -0.0084 0.0291 0.0042 -0.0754 0.0322 0.0809 0.0597 9 Li :fxyy -0.0084 0.0291 0.0042 -0.0754 0.0322 -0.2427 0.0597 10 Li :fxzz -0.0098 0.0259 -0.0268 -0.0868 -0.1013 -0.0000 -0.2205 11 Li :fxxx 0.0211 -0.0646 -0.0145 0.1886 -0.1121 -0.2623 -0.1940 12 Li :fxyy 0.0211 -0.0646 -0.0145 0.1886 -0.1121 0.7870 -0.1940 13 Li :fxzz 0.0243 -0.0561 0.0755 0.2236 0.4533 0.0000 0.7318 14 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 0.0067 -0.3307 15 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 -0.0202 -0.3307 16 Li :g500 -0.0318 -0.0308 -0.2695 0.0377 0.5619 0.0000 -0.3302 17 H :px 0.0016 0.0027 0.0029 0.0003 -0.0435 -0.0000 -0.0598 18 H :px -0.0034 -0.0062 -0.0175 0.0032 0.1549 0.0000 0.2549 19 H :px 0.0050 0.0129 -0.0245 -0.0064 -0.1462 -0.0000 -0.2057 21 H :dxz -0.0016 -0.0005 -0.0073 -0.0043 0.0109 -0.0000 -0.0165 22 H :fxxx 0.0005 0.0009 0.0017 -0.0002 -0.0167 0.0000 -0.0240 23 H :fxyy 0.0005 0.0009 0.0017 -0.0002 -0.0167 -0.0001 -0.0240 24 H :fxzz 0.0006 0.0007 0.0021 0.0009 -0.0139 -0.0000 -0.0196 Orbital 8 9 10 1 Li :px -0.3425 -0.0006 0.0482 2 Li :px 0.1776 -0.4377 0.2556 3 Li :px -2.3689 0.1594 0.0650 4 Li :px 0.6425 -0.0315 -0.0142 5 Li :dxz 0.1499 1.0675 2.9727 6 Li :dxz -0.3544 -4.7228 -10.9523 7 Li :dxz 0.0235 0.3363 1.4186 8 Li :fxxx -0.1715 -0.0021 0.0112 9 Li :fxyy -0.1715 -0.0021 0.0112 10 Li :fxzz -0.1806 0.0386 -0.1144 11 Li :fxxx 0.4792 0.0769 -0.0599 12 Li :fxyy 0.4792 0.0769 -0.0599 13 Li :fxzz 0.5070 -0.6568 0.1280 14 Li :g500 0.0390 0.3380 1.0342 15 Li :g500 0.0390 0.3380 1.0342 16 Li :g500 0.0409 0.3603 1.0421 17 H :px -0.0051 0.9985 -0.1666 18 H :px 0.0232 -3.6714 0.6158 19 H :px -0.0298 2.5806 -0.4412 21 H :dxz -0.0045 0.0054 0.0248 22 H :fxxx -0.0023 0.3707 -0.0629 23 H :fxyy -0.0023 0.3707 -0.0629 24 H :fxzz -0.0006 0.3716 -0.0620 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0217 0.0720 -0.0275 0.1039 -0.0291 -0.0000 0.0216 2 Li :py 0.1757 -0.2706 -0.0718 1.6728 -0.1781 0.0000 0.0966 3 Li :py -0.4170 2.0967 -0.2381 -2.8281 0.1688 -0.0000 0.0179 4 Li :py 1.1895 -1.3514 0.0922 0.9857 -0.0468 -0.0000 -0.0097 5 Li :dyz -0.0925 -0.0950 -0.7890 0.1000 1.5988 0.0000 -0.9488 6 Li :dyz 0.4066 0.3943 3.5393 -0.5539 -7.3757 -0.0000 4.4771 7 Li :dyz -0.2039 -0.3050 -1.7474 0.0744 1.6249 0.0000 -0.8549 8 Li :fxxy -0.0084 0.0291 0.0042 -0.0754 0.0322 -0.2427 0.0597 9 Li :fyyy -0.0084 0.0291 0.0042 -0.0754 0.0322 0.0809 0.0597 10 Li :fyzz -0.0098 0.0259 -0.0268 -0.0868 -0.1013 -0.0000 -0.2205 11 Li :fxxy 0.0211 -0.0646 -0.0145 0.1886 -0.1121 0.7870 -0.1940 12 Li :fyyy 0.0211 -0.0646 -0.0145 0.1886 -0.1121 -0.2623 -0.1940 13 Li :fyzz 0.0243 -0.0561 0.0755 0.2236 0.4533 -0.0000 0.7318 14 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 -0.0202 -0.3307 15 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 0.0067 -0.3307 16 Li :g500 -0.0318 -0.0308 -0.2695 0.0377 0.5619 0.0000 -0.3302 17 H :py 0.0016 0.0027 0.0029 0.0003 -0.0435 0.0000 -0.0598 18 H :py -0.0034 -0.0062 -0.0175 0.0032 0.1549 -0.0000 0.2549 19 H :py 0.0050 0.0129 -0.0245 -0.0064 -0.1462 0.0000 -0.2057 21 H :dyz -0.0016 -0.0005 -0.0073 -0.0043 0.0109 -0.0000 -0.0165 22 H :fxxy 0.0005 0.0009 0.0017 -0.0002 -0.0167 -0.0001 -0.0240 23 H :fyyy 0.0005 0.0009 0.0017 -0.0002 -0.0167 0.0000 -0.0240 24 H :fyzz 0.0006 0.0007 0.0021 0.0009 -0.0139 0.0000 -0.0196 Orbital 8 9 10 1 Li :py -0.3425 -0.0006 0.0482 2 Li :py 0.1776 -0.4377 0.2556 3 Li :py -2.3689 0.1594 0.0650 4 Li :py 0.6425 -0.0315 -0.0142 5 Li :dyz 0.1499 1.0675 2.9727 6 Li :dyz -0.3544 -4.7228 -10.9523 7 Li :dyz 0.0235 0.3363 1.4186 8 Li :fxxy -0.1715 -0.0021 0.0112 9 Li :fyyy -0.1715 -0.0021 0.0112 10 Li :fyzz -0.1806 0.0386 -0.1144 11 Li :fxxy 0.4792 0.0769 -0.0599 12 Li :fyyy 0.4792 0.0769 -0.0599 13 Li :fyzz 0.5070 -0.6568 0.1280 14 Li :g500 0.0390 0.3380 1.0342 15 Li :g500 0.0390 0.3380 1.0342 16 Li :g500 0.0409 0.3603 1.0421 17 H :py -0.0051 0.9985 -0.1666 18 H :py 0.0232 -3.6714 0.6158 19 H :py -0.0298 2.5806 -0.4412 21 H :dyz -0.0045 0.0054 0.0248 22 H :fxxy -0.0023 0.3707 -0.0629 23 H :fyyy -0.0023 0.3707 -0.0629 24 H :fyzz -0.0006 0.3716 -0.0620 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.7960 -1.6835 -0.7847 3.0988 0.0000 0.0909 0.2371 2 Li :dxy 3.5677 7.8051 3.7073 -11.5196 0.0000 -0.3551 -0.8525 3 Li :dxy -1.7961 -1.6724 -0.7250 1.4492 0.0000 0.0399 0.0899 4 Li :fxyz -0.0283 0.1520 -0.3655 -0.1454 0.0000 0.4414 1.5238 5 Li :fxyz 0.0882 -0.5765 1.1463 0.0820 -0.0000 -0.3286 -0.9790 6 Li :g500 -0.2719 -0.5878 -0.2724 1.0738 0.2887 0.1389 0.0550 7 Li :g500 -0.2719 -0.5878 -0.2724 1.0738 -0.2887 0.1389 0.0550 8 Li :g500 -0.2712 -0.5786 -0.3016 1.0777 -0.0000 -0.5990 0.2500 10 H :dxy -0.0019 0.0054 -0.0089 -0.0005 -0.0000 0.0085 0.0419 11 H :fxyz -0.0004 0.0000 -0.0024 0.0009 -0.0000 -0.0137 0.0068 Orbital 8 9 10 1 Li :dxy -0.8317 -0.0113 0.0897 2 Li :dxy 9.9582 0.1352 -0.3284 3 Li :dxy -0.9629 -0.0052 0.0318 4 Li :fxyz 0.0055 -0.2320 0.1572 5 Li :fxyz -0.0068 -0.0650 -0.0787 6 Li :g500 -1.0993 0.0126 0.0228 7 Li :g500 -1.0993 0.0126 0.0228 8 Li :g500 -1.1007 -0.3020 0.1065 9 H :dxy 0.0002 -0.1516 -0.0419 10 H :dxy -0.0015 1.2021 -0.0570 11 H :fxyz -0.0032 0.0093 1.0106 Total CPU time used in SIRIUS : 1.23 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Sat Jan 18 07:40:54 2020 Host name : nazare094.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 : -8.0426744642221664 Iter. 1: Coupled cluster CC2 energy : -8.0426701312735087 Iter. 2: Coupled cluster CC2 energy : -8.0428198322696982 Iter. 3: Coupled cluster CC2 energy : -8.0428285094334555 Iter. 4: Coupled cluster CC2 energy : -8.0428238683971962 Iter. 5: Coupled cluster CC2 energy : -8.0428253432939663 Iter. 6: Coupled cluster CC2 energy : -8.0428254919837379 Iter. 7: Coupled cluster CC2 energy : -8.0428254169739279 Iter. 8: Coupled cluster CC2 energy : -8.0428254211295673 CC2 energy converged to within 0.10D-07 is -8.042825421130 Final 2-norm of the CC vector function: 6.79350430D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9851804396 Total MP2 energy: -8.0426744642 Total CC2 energy: -8.0428254211 +--------------------------------------------+ ! 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 0.1344311345 3.6580572511 2 0.2217270737 6.0335005916 3 0.2368388818 6.4447138075 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.908394286613845 @@ 1 2 -7.821098347452752 @@ 1 3 -7.805986539367523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3852 % Double Excitation Contribution : 4.6148 % ||T1||/||T2|| : 4.5464 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 | | 0.870783 | | 1 1 | 2 2 | 46 | | 0.370103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.089948 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.066122 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.094662 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.062652 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.060982 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.054935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7012 % Double Excitation Contribution : 4.2988 % ||T1||/||T2|| : 4.7183 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 | | -0.231292 | | 1 1 | 2 2 | 46 | | 0.727249 | | 1 1 | 3 2 | 47 | | 0.561433 | | 1 1 | 6 2 | 50 | | 0.216096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.067541 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.068752 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.069488 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.050396 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.062709 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.055710 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.053163 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.048735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9193 % Double Excitation Contribution : 4.0807 % ||T1||/||T2|| : 4.8483 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 | | 0.374815 | | 1 1 | 2 2 | 46 | | -0.443468 | | 1 1 | 3 2 | 47 | | 0.760801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.048988 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.043499 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.061229 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.040552 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.075262 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.056971 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.065081 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.054086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040401 -------------------------- 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 0.1146537749 3.1198879191 2 0.2064475717 5.6177241920 3 0.2270749087 6.1790225842 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.928171646261378 @@ 1 2 -7.836377849457443 @@ 1 3 -7.815750512461936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4645 % Double Excitation Contribution (+/-): 0.0054 % / 0.5301 % ||T1||/||T2|| : 13.6292 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 | | 0.823466 | | 1 1 | 2 2 | 46 | | 0.339583 | | 1 1 | 3 2 | 47 | | -0.308950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.024407 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.026458 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025342 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.026366 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.018041 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.017956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2474 % Double Excitation Contribution (+/-): 0.0018 % / 0.7508 % ||T1||/||T2|| : 11.4834 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 | | 0.483955 | | 1 1 | 3 2 | 47 | | 0.748379 | | 1 1 | 4 2 | 48 | | 0.228373 | | 1 1 | 7 2 | 51 | | -0.255573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.018073 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.038963 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.017367 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027688 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.020835 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.019569 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.018593 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.023859 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.026560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8896 % Double Excitation Contribution (+/-): 0.0026 % / 1.1078 % ||T1||/||T2|| : 9.4369 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 | | -0.527903 | | 1 1 | 2 2 | 46 | | 0.645453 | | 1 1 | 3 2 | 47 | | -0.256377 | | 1 1 | 4 2 | 48 | | -0.302947 | | 1 1 | 6 2 | 50 | | 0.295436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.039463 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.046773 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035166 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.027175 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.023480 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.028007 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.021394 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.024746 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.023525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021075 ******************************************************************************* -------------------------- 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 0.1707442702 4.6461879371 2 0.2480746584 6.7504548427 3 0.2955014214 8.0410027122 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.872081150963764 @@ 2 2 -7.794750762721444 @@ 2 3 -7.747323999733390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9426 % Double Excitation Contribution : 5.0574 % ||T1||/||T2|| : 4.3328 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 | | 0.787628 | | 2 1 | 2 2 | 26 | | 0.521662 | | 2 1 | 3 2 | 27 | | -0.196273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.085264 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079066 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.068453 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060115 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057528 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.058650 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.046369 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2340 % Double Excitation Contribution : 4.7660 % ||T1||/||T2|| : 4.4701 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 | | -0.561705 | | 2 1 | 2 2 | 26 | | 0.756880 | | 2 1 | 4 2 | 28 | | 0.235348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060142 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067654 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.053831 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.045649 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.075276 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070770 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.060740 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.056004 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.055075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7505 % Double Excitation Contribution : 4.2495 % ||T1||/||T2|| : 4.7468 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 | | 0.949094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.071711 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082652 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.066541 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.084081 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.068798 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.044810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195704 Printed all double excitations greater than 0.041229 ******************************************************************************* -------------------------- 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 0.1568146619 4.2671440143 2 0.2436611392 6.6303568760 3 0.2799734224 7.6184643642 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.886010759244552 @@ 2 2 -7.799164281922951 @@ 2 3 -7.762851998776329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3484 % Double Excitation Contribution (+/-): 0.0043 % / 0.6473 % ||T1||/||T2|| : 12.3481 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 | | 0.725729 | | 2 1 | 2 2 | 26 | | 0.561282 | | 2 1 | 3 2 | 27 | | -0.327349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027879 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028993 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.022691 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.024818 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.023316 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016524 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9073 % Double Excitation Contribution (+/-): 0.0029 % / 1.0898 % ||T1||/||T2|| : 9.5139 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 | | 0.668750 | | 2 1 | 2 2 | 26 | | -0.650034 | | 2 1 | 3 2 | 27 | | 0.233012 | | 2 1 | 4 2 | 28 | | -0.224719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036389 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038067 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028423 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.031769 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029430 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029435 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.029649 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.022468 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.023030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1425 % Double Excitation Contribution (+/-): 0.0027 % / 0.8549 % ||T1||/||T2|| : 10.7524 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 | | 0.396689 | | 2 1 | 3 2 | 27 | | 0.879635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.019858 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022297 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018932 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020072 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.036606 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033323 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026164 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.024544 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.028051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018521 ******************************************************************************* -------------------------- 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 0.1707442702 4.6461879371 2 0.2480746584 6.7504548427 3 0.2955014214 8.0410027122 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.872081150963764 @@ 3 2 -7.794750762721446 @@ 3 3 -7.747323999733399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9426 % Double Excitation Contribution : 5.0574 % ||T1||/||T2|| : 4.3328 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 | | 0.787628 | | 3 1 | 2 2 | 26 | | 0.521662 | | 3 1 | 3 2 | 27 | | -0.196273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.085264 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079066 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.068453 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060115 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057528 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.058650 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.046369 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2340 % Double Excitation Contribution : 4.7660 % ||T1||/||T2|| : 4.4701 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 | | -0.561705 | | 3 1 | 2 2 | 26 | | 0.756880 | | 3 1 | 4 2 | 28 | | 0.235348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060142 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067654 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.053831 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.045649 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.075276 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070770 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.060740 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.056004 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.055075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7505 % Double Excitation Contribution : 4.2495 % ||T1||/||T2|| : 4.7468 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 | | 0.949094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.071711 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082652 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.066541 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.084081 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.068798 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.044810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195704 Printed all double excitations greater than 0.041229 ******************************************************************************* -------------------------- 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 0.1568146619 4.2671440143 2 0.2436611392 6.6303568760 3 0.2799734224 7.6184643642 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.886010759244554 @@ 3 2 -7.799164281922955 @@ 3 3 -7.762851998776337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3484 % Double Excitation Contribution (+/-): 0.0043 % / 0.6473 % ||T1||/||T2|| : 12.3481 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 | | 0.725729 | | 3 1 | 2 2 | 26 | | 0.561282 | | 3 1 | 3 2 | 27 | | -0.327349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027879 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028993 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.022691 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.024818 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.023316 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016524 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9073 % Double Excitation Contribution (+/-): 0.0029 % / 1.0898 % ||T1||/||T2|| : 9.5139 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 | | 0.668750 | | 3 1 | 2 2 | 26 | | -0.650034 | | 3 1 | 3 2 | 27 | | 0.233012 | | 3 1 | 4 2 | 28 | | -0.224719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036389 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038067 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028423 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.031769 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029430 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029435 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.029649 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.022468 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.023030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1425 % Double Excitation Contribution (+/-): 0.0027 % / 0.8549 % ||T1||/||T2|| : 10.7524 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 | | 0.396689 | | 3 1 | 3 2 | 27 | | 0.879635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.019858 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022297 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018932 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020072 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.036606 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033323 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026164 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.024544 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.028051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018521 ******************************************************************************* -------------------------- 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 0.2931008475 7.9756797735 2 0.5551904227 15.1074999023 3 0.5759530397 15.6724794491 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.749724573632820 @@ 4 2 -7.487634998409917 @@ 4 3 -7.466872381468112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2306 % Double Excitation Contribution : 4.7694 % ||T1||/||T2|| : 4.4685 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 | | 0.967098 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.095071 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.091792 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.081444 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.072694 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.069963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195172 Printed all double excitations greater than 0.043678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4791 % Double Excitation Contribution : 5.5209 % ||T1||/||T2|| : 4.1368 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 | | 0.816690 | | 4 1 | 3 2 | 14 | | 0.507750 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.050973 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.077995 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.071177 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.064934 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.055194 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.054163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194401 Printed all double excitations greater than 0.046993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9767 % Double Excitation Contribution : 5.0233 % ||T1||/||T2|| : 4.3482 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 | | 0.520233 | | 4 1 | 3 2 | 14 | | -0.820082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.053271 | | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.047051 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.056848 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.049602 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.058858 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.058929 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.055974 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.056345 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.050939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194912 Printed all double excitations greater than 0.044826 ******************************************************************************* -------------------------- 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 0.2942277693 8.0063448752 2 0.5567359049 15.1495546124 3 0.5745392080 15.6340071316 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.748597651846102 @@ 4 2 -7.486089516205326 @@ 4 3 -7.468286213164742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0552 % Double Excitation Contribution (+/-): 0.0023 % / 0.9425 % ||T1||/||T2|| : 10.2393 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 | | 0.985530 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.042548 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042623 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.034503 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.035915 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.033722 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.020567 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.020884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1016 % Double Excitation Contribution (+/-): 0.0032 % / 0.8952 % ||T1||/||T2|| : 10.5026 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 | | 0.767337 | | 4 1 | 3 2 | 14 | | 0.617483 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.033186 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.031383 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.027888 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025012 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.023924 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.019292 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.019717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1102 % Double Excitation Contribution (+/-): 0.0029 % / 0.8869 % ||T1||/||T2|| : 10.5539 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 | | -0.623460 | | 4 1 | 3 2 | 14 | | 0.771876 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.029477 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.027748 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023755 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.022207 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.021017 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.027842 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.026623 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.022330 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.021658 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.022063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018866 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 : -8.0428254211295673 Iter. 1: Coupled cluster CCSD energy : -8.0513453203796139 Iter. 2: Coupled cluster CCSD energy : -8.0548010176906946 Iter. 3: Coupled cluster CCSD energy : -8.0548597290866670 Iter. 4: Coupled cluster CCSD energy : -8.0548311380754072 Iter. 5: Coupled cluster CCSD energy : -8.0548735752728451 Iter. 6: Coupled cluster CCSD energy : -8.0548880576880055 Iter. 7: Coupled cluster CCSD energy : -8.0548847350993693 Iter. 8: Coupled cluster CCSD energy : -8.0548854989217684 Iter. 9: Coupled cluster CCSD energy : -8.0548855713003995 Iter. 10: Coupled cluster CCSD energy : -8.0548855624906821 CCSD energy converged to within 0.10D-07 is -8.054885562491 Final 2-norm of the CC vector function: 4.00111958D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9851804396 Total RSTAR energy: -8.0428254211 Total CCSD energy: -8.0548855625 +--------------------------------------------+ ! 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 0.1252341294 3.4077940111 2 0.2148833779 5.8472741560 3 0.2306314684 6.2758014981 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.929651433098911 @@ 1 2 -7.840002184603856 @@ 1 3 -7.824254094068472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8274 % Double Excitation Contribution : 10.1726 % ||T1||/||T2|| : 2.9716 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 | | 0.838816 | | 1 1 | 2 2 | 46 | | 0.364506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.103443 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.081092 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.125742 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.101579 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097951 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.087411 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.075470 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.071625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.189555 Printed all double excitations greater than 0.063789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2127 % Double Excitation Contribution : 8.7873 % ||T1||/||T2|| : 3.2218 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 | | -0.202161 | | 1 1 | 2 2 | 46 | | 0.686988 | | 1 1 | 3 2 | 47 | | 0.582039 | | 1 1 | 6 2 | 50 | | 0.211803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.075524 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.092702 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.067628 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070473 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.081680 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.079971 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073027 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.064682 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.082646 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.072299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191011 Printed all double excitations greater than 0.059287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5835 % Double Excitation Contribution : 8.4165 % ||T1||/||T2|| : 3.2987 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 | | 0.399240 | | 1 1 | 2 2 | 46 | | -0.455788 | | 1 1 | 3 2 | 47 | | 0.708041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.083082 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.088197 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.082950 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.095682 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.080505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.191399 Printed all double excitations greater than 0.058022 -------------------------- 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 0.1108775202 3.0171308013 2 0.2022853783 5.5044651496 3 0.2223334186 6.0500000767 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.944008042333227 @@ 1 2 -7.852600184166182 @@ 1 3 -7.832552143875217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6314 % Double Excitation Contribution (+/-): 0.0078 % / 1.3608 % ||T1||/||T2|| : 8.4893 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 | | 0.829074 | | 1 1 | 2 2 | 46 | | 0.351903 | | 1 1 | 3 2 | 47 | | -0.289677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.033398 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.037863 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040371 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.041481 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030094 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026319 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2192 % Double Excitation Contribution (+/-): 0.0021 % / 1.7787 % ||T1||/||T2|| : 7.4266 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 | | 0.502068 | | 1 1 | 3 2 | 47 | | 0.746895 | | 1 1 | 4 2 | 48 | | 0.222594 | | 1 1 | 7 2 | 51 | | -0.245607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.027738 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.048350 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044063 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.031440 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034081 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031469 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031871 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.037070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8084 % Double Excitation Contribution (+/-): 0.0033 % / 2.1883 % ||T1||/||T2|| : 6.6805 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 | | -0.518789 | | 1 1 | 2 2 | 46 | | 0.625471 | | 1 1 | 3 2 | 47 | | -0.311362 | | 1 1 | 4 2 | 48 | | -0.299362 | | 1 1 | 6 2 | 50 | | 0.290415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.047309 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.053337 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.046141 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038458 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.034220 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.032131 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034784 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.034005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029608 ******************************************************************************* -------------------------- 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 0.1618310209 4.4036460873 2 0.2414493917 6.5701721660 3 0.2871715938 7.8143365717 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.893054541573279 @@ 2 2 -7.813436170745212 @@ 2 3 -7.767713968739801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7011 % Double Excitation Contribution : 10.2989 % ||T1||/||T2|| : 2.9512 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 | | 0.752359 | | 2 1 | 2 2 | 26 | | 0.519252 | | 2 1 | 3 2 | 27 | | -0.203058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.096958 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097102 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089293 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090127 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084635 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067665 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.072028 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067569 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.189421 Printed all double excitations greater than 0.064184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7045 % Double Excitation Contribution : 9.2955 % ||T1||/||T2|| : 3.1238 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 | | -0.570080 | | 2 1 | 2 2 | 26 | | 0.719568 | | 2 1 | 4 2 | 28 | | 0.235055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066442 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074764 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074037 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070784 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.089988 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087908 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084216 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082277 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078779 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063080 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.190478 Printed all double excitations greater than 0.060977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6670 % Double Excitation Contribution : 9.3330 % ||T1||/||T2|| : 3.1168 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 | | 0.918586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.104154 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.117913 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101522 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123144 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108349 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065520 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065106 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.081948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190438 Printed all double excitations greater than 0.061100 ******************************************************************************* -------------------------- 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 0.1499615864 4.0806623429 2 0.2378390231 6.4719290373 3 0.2733794297 7.4390326978 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.904923976139164 @@ 2 2 -7.817046539406173 @@ 2 3 -7.781506132748076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0459 % Double Excitation Contribution (+/-): 0.0064 % / 1.9478 % ||T1||/||T2|| : 7.0833 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 | | 0.721292 | | 2 1 | 2 2 | 26 | | 0.564090 | | 2 1 | 3 2 | 27 | | -0.314048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040873 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042111 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037212 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039878 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037818 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030168 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030383 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030270 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7056 % Double Excitation Contribution (+/-): 0.0040 % / 2.2903 % ||T1||/||T2|| : 6.5257 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 | | 0.663529 | | 2 1 | 2 2 | 26 | | -0.653332 | | 2 1 | 3 2 | 27 | | 0.205814 | | 2 1 | 4 2 | 28 | | -0.234007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040555 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043232 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036600 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043323 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042122 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038646 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039696 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034476 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036232 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8810 % Double Excitation Contribution (+/-): 0.0033 % / 2.1158 % ||T1||/||T2|| : 6.7964 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 | | 0.356649 | | 2 1 | 3 2 | 27 | | 0.889364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.052984 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050083 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042468 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043642 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045725 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031366 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029114 ******************************************************************************* -------------------------- 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 0.1618310209 4.4036460873 2 0.2414493917 6.5701721660 3 0.2871715938 7.8143365717 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.893054541573279 @@ 3 2 -7.813436170745211 @@ 3 3 -7.767713968739794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7011 % Double Excitation Contribution : 10.2989 % ||T1||/||T2|| : 2.9512 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 | | 0.752359 | | 3 1 | 2 2 | 26 | | 0.519252 | | 3 1 | 3 2 | 27 | | -0.203058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.096958 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097102 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089293 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090127 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084635 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067665 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.072028 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067569 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.189421 Printed all double excitations greater than 0.064184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7045 % Double Excitation Contribution : 9.2955 % ||T1||/||T2|| : 3.1238 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 | | -0.570080 | | 3 1 | 2 2 | 26 | | 0.719568 | | 3 1 | 4 2 | 28 | | 0.235055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066442 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074764 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074037 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070784 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.089988 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087908 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084216 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082277 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078779 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063080 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.190478 Printed all double excitations greater than 0.060977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6670 % Double Excitation Contribution : 9.3330 % ||T1||/||T2|| : 3.1168 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 | | 0.918586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.104154 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.117913 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101522 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123144 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108349 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065520 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065106 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.081948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190438 Printed all double excitations greater than 0.061100 ******************************************************************************* -------------------------- 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 0.1499615864 4.0806623429 2 0.2378390231 6.4719290373 3 0.2733794297 7.4390326978 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.904923976139165 @@ 3 2 -7.817046539406171 @@ 3 3 -7.781506132748072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0459 % Double Excitation Contribution (+/-): 0.0064 % / 1.9478 % ||T1||/||T2|| : 7.0833 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 | | 0.721292 | | 3 1 | 2 2 | 26 | | 0.564090 | | 3 1 | 3 2 | 27 | | -0.314048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040873 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042111 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037212 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039878 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037818 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030168 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030383 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030270 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7056 % Double Excitation Contribution (+/-): 0.0040 % / 2.2903 % ||T1||/||T2|| : 6.5257 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 | | 0.663529 | | 3 1 | 2 2 | 26 | | -0.653332 | | 3 1 | 3 2 | 27 | | 0.205814 | | 3 1 | 4 2 | 28 | | -0.234007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040555 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043232 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036600 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043323 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042122 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038646 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039696 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034476 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036232 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8810 % Double Excitation Contribution (+/-): 0.0033 % / 2.1158 % ||T1||/||T2|| : 6.7964 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 | | 0.356649 | | 3 1 | 3 2 | 27 | | 0.889364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.052984 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050083 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042468 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043642 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045725 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031366 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029114 ******************************************************************************* -------------------------- 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 0.2858311934 7.7778624241 2 0.5339650839 14.5299290529 3 0.5567628240 15.1502871178 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.769054369042303 @@ 4 2 -7.520920478585369 @@ 4 3 -7.498122738486653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5394 % Double Excitation Contribution : 9.4606 % ||T1||/||T2|| : 3.0936 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 | | 0.942468 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.115456 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118246 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106312 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.111958 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105751 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075153 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065548 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.082319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190304 Printed all double excitations greater than 0.061516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5833 % Double Excitation Contribution : 49.4167 % ||T1||/||T2|| : 1.0117 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 | | 0.380053 | | 4 1 | 3 2 | 14 | | 0.588105 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.194762 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.201153 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.190050 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.201153 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.191686 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.197452 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.190050 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.197452 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.163562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9071 Printed all single excitations greater than 0.142244 Printed all double excitations greater than 0.140594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5780 % Double Excitation Contribution : 27.4220 % ||T1||/||T2|| : 1.6269 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 | | 0.841886 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.157743 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.138939 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.142641 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.138938 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.110693 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.142641 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.110693 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.109467 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.114415 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110455 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.106727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.170385 Printed all double excitations greater than 0.104732 ******************************************************************************* -------------------------- 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 0.2856610841 7.7732335130 2 0.5471711815 14.8892852497 3 0.5657902384 15.3959355581 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.769224478399360 @@ 4 2 -7.507714380942305 @@ 4 3 -7.489095324136768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6082 % Double Excitation Contribution (+/-): 0.0029 % / 2.3889 % ||T1||/||T2|| : 6.3882 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 | | 0.977952 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.059090 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060603 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053916 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057551 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054423 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039199 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033705 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.042657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5329 % Double Excitation Contribution (+/-): 0.0043 % / 2.4627 % ||T1||/||T2|| : 6.2876 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 | | 0.782868 | | 4 1 | 3 2 | 14 | | 0.583250 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.047897 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.047457 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.044694 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043463 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.040669 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033462 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035455 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.034580 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033275 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6485 % Double Excitation Contribution (+/-): 0.0037 % / 2.3479 % ||T1||/||T2|| : 6.4440 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 | | -0.587505 | | 4 1 | 3 2 | 14 | | 0.790240 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036329 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036769 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033846 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034229 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032536 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.045282 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045801 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.040416 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042374 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.039816 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030669 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 : -8.0548855624906821 Iter. 1: Coupled cluster CC3 energy : -8.0549814785667841 Iter. 2: Coupled cluster CC3 energy : -8.0549984544128534 Iter. 3: Coupled cluster CC3 energy : -8.0550076347581694 Iter. 4: Coupled cluster CC3 energy : -8.0550101417905342 Iter. 5: Coupled cluster CC3 energy : -8.0550100943349001 Iter. 6: Coupled cluster CC3 energy : -8.0550099553811307 Iter. 7: Coupled cluster CC3 energy : -8.0550099886705837 Iter. 8: Coupled cluster CC3 energy : -8.0550100167280085 Iter. 9: Coupled cluster CC3 energy : -8.0550100205443744 CC3 energy converged to within 0.10D-07 is -8.055010020544 Final 2-norm of the CC vector function: 3.02139381D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9851804396 Total RSTAR energy: -8.0548855625 Total CC3 energy: -8.0550100205 +--------------------------------------------+ ! 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= 0.230631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1249473463 3.3999902464 2 0.2148898402 5.8474500048 3 0.2305874286 6.2746031133 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.930062674236873 @@ 1 2 -7.840120180333476 @@ 1 3 -7.824422591956020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6193 % Double Excitation Contribution : 10.3807 % ||T1||/||T2|| : 2.9382 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 | | 0.837245 | | 1 1 | 2 2 | 46 | | 0.364856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.104655 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.082586 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126995 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.102327 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098701 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.087436 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076487 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.071986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.189335 Printed all double excitations greater than 0.064438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1327 % Double Excitation Contribution : 8.8673 % ||T1||/||T2|| : 3.2058 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 | | -0.203129 | | 1 1 | 2 2 | 46 | | 0.687017 | | 1 1 | 3 2 | 47 | | 0.580897 | | 1 1 | 6 2 | 50 | | 0.212076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.076355 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.093298 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.067914 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070940 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.082087 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080124 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073235 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.064770 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.082721 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.072289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.190927 Printed all double excitations greater than 0.059556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4788 % Double Excitation Contribution : 8.5212 % ||T1||/||T2|| : 3.2765 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 | | 0.400162 | | 1 1 | 2 2 | 46 | | -0.453241 | | 1 1 | 3 2 | 47 | | 0.708430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.083886 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.088885 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083527 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.096376 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.080671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.191289 Printed all double excitations greater than 0.058382 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= 0.230587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124947 3.399990 2 0.214890 5.847450 3 0.230587 6.274603 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 -7.824422591048456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6193 % Double Excitation Contribution : 10.3807 % ||T1||/||T2|| : 2.9382 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 | | 0.837245 | | 1 1 | 2 2 | 46 | | 0.364856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.104655 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.082586 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126995 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.102327 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098701 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.087436 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076487 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.071986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.189335 Printed all double excitations greater than 0.064438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1327 % Double Excitation Contribution : 8.8673 % ||T1||/||T2|| : 3.2058 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 | | -0.203129 | | 1 1 | 2 2 | 46 | | 0.687017 | | 1 1 | 3 2 | 47 | | 0.580897 | | 1 1 | 6 2 | 50 | | 0.212076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.076355 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.093298 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.067914 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070940 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.082087 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080124 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073235 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.064770 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.082721 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.072289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.190927 Printed all double excitations greater than 0.059556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4788 % Double Excitation Contribution : 8.5212 % ||T1||/||T2|| : 3.2765 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 | | 0.400162 | | 1 1 | 2 2 | 46 | | -0.453241 | | 1 1 | 3 2 | 47 | | 0.708430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.083886 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.088885 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083527 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.096376 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.080671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.191289 Printed all double excitations greater than 0.058382 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= 0.214890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124948 3.400018 2 0.214890 5.847456 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 -7.840119974674394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6193 % Double Excitation Contribution : 10.3807 % ||T1||/||T2|| : 2.9382 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 | | 0.837245 | | 1 1 | 2 2 | 46 | | 0.364854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.104655 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.082586 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126995 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.102327 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098701 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.087436 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076487 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.071986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.189335 Printed all double excitations greater than 0.064438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1327 % Double Excitation Contribution : 8.8673 % ||T1||/||T2|| : 3.2058 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 | | -0.203128 | | 1 1 | 2 2 | 46 | | 0.687017 | | 1 1 | 3 2 | 47 | | 0.580897 | | 1 1 | 6 2 | 50 | | 0.212076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.076355 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.093298 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.067914 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070940 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.082087 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080124 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073235 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.064770 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.082721 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.072289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.190927 Printed all double excitations greater than 0.059556 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124954 3.400172 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 -7.930056005653626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6193 % Double Excitation Contribution : 10.3807 % ||T1||/||T2|| : 2.9382 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 | | 0.837245 | | 1 1 | 2 2 | 46 | | 0.364854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.104655 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.082586 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126995 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.102327 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098701 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.087436 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076487 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.071986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.189335 Printed all double excitations greater than 0.064438 -------------------------- 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= 0.222333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1108460962 3.0162757111 2 0.2023215941 5.5054506302 3 0.2223410784 6.0502085099 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.944163924371212 @@ 1 2 -7.852688426476482 @@ 1 3 -7.832668942148171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6090 % Double Excitation Contribution (+/-): 0.0081 % / 1.3829 % ||T1||/||T2|| : 8.4196 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 | | 0.828918 | | 1 1 | 2 2 | 46 | | 0.352304 | | 1 1 | 3 2 | 47 | | -0.289444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.033664 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038231 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040573 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.041720 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030359 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026437 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1956 % Double Excitation Contribution (+/-): 0.0023 % / 1.8021 % ||T1||/||T2|| : 7.3770 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 | | 0.502517 | | 1 1 | 3 2 | 47 | | 0.746580 | | 1 1 | 4 2 | 48 | | 0.222773 | | 1 1 | 7 2 | 51 | | -0.245402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.028119 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.048717 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044608 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.031728 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034367 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031640 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031976 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.037011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7815 % Double Excitation Contribution (+/-): 0.0035 % / 2.2150 % ||T1||/||T2|| : 6.6389 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 | | -0.519034 | | 1 1 | 2 2 | 46 | | 0.625124 | | 1 1 | 3 2 | 47 | | -0.311588 | | 1 1 | 4 2 | 48 | | -0.299011 | | 1 1 | 6 2 | 50 | | 0.290447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.047919 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.053736 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.046402 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038661 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.034230 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.032291 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034945 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.034092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029789 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= 0.222341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110846 3.016276 2 0.202322 5.505451 3 0.222341 6.050209 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 -7.832668942001662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6090 % Double Excitation Contribution (+/-): 0.0081 % / 1.3829 % ||T1||/||T2|| : 8.4196 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 | | 0.828918 | | 1 1 | 2 2 | 46 | | 0.352304 | | 1 1 | 3 2 | 47 | | -0.289444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.033664 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038231 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040573 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.041720 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030359 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026437 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1956 % Double Excitation Contribution (+/-): 0.0023 % / 1.8021 % ||T1||/||T2|| : 7.3770 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 | | 0.502517 | | 1 1 | 3 2 | 47 | | 0.746580 | | 1 1 | 4 2 | 48 | | 0.222773 | | 1 1 | 7 2 | 51 | | -0.245402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.028119 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.048717 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044608 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.031728 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034367 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031640 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031976 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.037011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7815 % Double Excitation Contribution (+/-): 0.0035 % / 2.2150 % ||T1||/||T2|| : 6.6389 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 | | -0.519034 | | 1 1 | 2 2 | 46 | | 0.625124 | | 1 1 | 3 2 | 47 | | -0.311588 | | 1 1 | 4 2 | 48 | | -0.299011 | | 1 1 | 6 2 | 50 | | 0.290447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.047919 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.053736 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.046402 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038661 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.034230 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.032291 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034945 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.034092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029789 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= 0.202322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110846 3.016267 2 0.202321 5.505441 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 -7.852688776731886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6090 % Double Excitation Contribution (+/-): 0.0081 % / 1.3829 % ||T1||/||T2|| : 8.4196 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 | | 0.828918 | | 1 1 | 2 2 | 46 | | 0.352304 | | 1 1 | 3 2 | 47 | | -0.289443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.033665 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038231 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040573 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.041720 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030359 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026437 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1956 % Double Excitation Contribution (+/-): 0.0023 % / 1.8021 % ||T1||/||T2|| : 7.3770 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 | | 0.502517 | | 1 1 | 3 2 | 47 | | 0.746580 | | 1 1 | 4 2 | 48 | | 0.222773 | | 1 1 | 7 2 | 51 | | -0.245402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.028119 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.048717 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044608 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.031728 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034367 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031640 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031976 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.037011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026866 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110844 3.016229 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 -7.944165637127192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6090 % Double Excitation Contribution (+/-): 0.0081 % / 1.3829 % ||T1||/||T2|| : 8.4196 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 | | 0.828918 | | 1 1 | 2 2 | 46 | | 0.352304 | | 1 1 | 3 2 | 47 | | -0.289443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.033665 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038231 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040573 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.041720 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030359 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026437 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023588 ******************************************************************************* -------------------------- 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= 0.287172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1616995585 4.4000688127 2 0.2413911112 6.5685862718 3 0.2871805729 7.8145809064 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.893310462054164 @@ 2 2 -7.813618909342949 @@ 2 3 -7.767829447659879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5544 % Double Excitation Contribution : 10.4456 % ||T1||/||T2|| : 2.9280 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 | | 0.750982 | | 2 1 | 2 2 | 26 | | 0.519677 | | 2 1 | 3 2 | 27 | | -0.202896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097878 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097640 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090426 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084625 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073026 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068268 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189266 Printed all double excitations greater than 0.064639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5864 % Double Excitation Contribution : 9.4136 % ||T1||/||T2|| : 3.1021 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 | | -0.570989 | | 2 1 | 2 2 | 26 | | 0.717967 | | 2 1 | 4 2 | 28 | | 0.235401 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067074 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075228 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074389 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070968 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090937 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088455 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084664 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082565 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078766 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.190354 Printed all double excitations greater than 0.061363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5752 % Double Excitation Contribution : 9.4248 % ||T1||/||T2|| : 3.1001 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 | | 0.918173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.105163 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118577 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101958 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123603 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108464 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066116 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065276 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190342 Printed all double excitations greater than 0.061400 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= 0.287181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161700 4.400069 2 0.241391 6.568586 3 0.287181 7.814581 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 -7.767829447820858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5544 % Double Excitation Contribution : 10.4456 % ||T1||/||T2|| : 2.9280 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 | | 0.750982 | | 2 1 | 2 2 | 26 | | 0.519677 | | 2 1 | 3 2 | 27 | | -0.202896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097878 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097640 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090426 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084625 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073026 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068268 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189266 Printed all double excitations greater than 0.064639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5864 % Double Excitation Contribution : 9.4136 % ||T1||/||T2|| : 3.1021 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 | | -0.570989 | | 2 1 | 2 2 | 26 | | 0.717967 | | 2 1 | 4 2 | 28 | | 0.235401 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067074 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075228 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074389 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070968 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090937 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088455 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084664 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082565 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078766 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.190354 Printed all double excitations greater than 0.061363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5752 % Double Excitation Contribution : 9.4248 % ||T1||/||T2|| : 3.1001 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 | | 0.918173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.105163 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118577 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101958 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123603 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108464 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066116 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065276 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190342 Printed all double excitations greater than 0.061400 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= 0.241391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161702 4.400125 2 0.241393 6.568624 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 -7.813617513381449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5544 % Double Excitation Contribution : 10.4456 % ||T1||/||T2|| : 2.9280 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 | | 0.750990 | | 2 1 | 2 2 | 26 | | 0.519667 | | 2 1 | 3 2 | 27 | | -0.202896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097879 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097641 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090427 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084626 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073025 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068267 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189266 Printed all double excitations greater than 0.064639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5864 % Double Excitation Contribution : 9.4136 % ||T1||/||T2|| : 3.1021 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 | | -0.570979 | | 2 1 | 2 2 | 26 | | 0.717973 | | 2 1 | 4 2 | 28 | | 0.235403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067072 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075227 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074388 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070967 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090938 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088456 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084665 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082566 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078767 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.190354 Printed all double excitations greater than 0.061363 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161705 4.400221 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 -7.893304859773171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5544 % Double Excitation Contribution : 10.4456 % ||T1||/||T2|| : 2.9280 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 | | 0.750990 | | 2 1 | 2 2 | 26 | | 0.519667 | | 2 1 | 3 2 | 27 | | -0.202896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097879 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097641 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090427 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084626 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073025 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068267 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189266 Printed all double excitations greater than 0.064639 ******************************************************************************* -------------------------- 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= 0.273379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1499207275 4.0795505161 2 0.2378308891 6.4717077015 3 0.2733874813 7.4392517907 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.905089293078848 @@ 2 2 -7.817179131399660 @@ 2 3 -7.781622539287947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.0067 % / 1.9780 % ||T1||/||T2|| : 7.0275 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 | | 0.720830 | | 2 1 | 2 2 | 26 | | 0.564423 | | 2 1 | 3 2 | 27 | | -0.313778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041323 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042406 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037430 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6762 % Double Excitation Contribution (+/-): 0.0042 % / 2.3196 % ||T1||/||T2|| : 6.4833 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 | | 0.663936 | | 2 1 | 2 2 | 26 | | -0.652941 | | 2 1 | 3 2 | 27 | | 0.204848 | | 2 1 | 4 2 | 28 | | -0.234262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8536 % Double Excitation Contribution (+/-): 0.0035 % / 2.1430 % ||T1||/||T2|| : 6.7520 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 | | 0.355378 | | 2 1 | 3 2 | 27 | | 0.889694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.053520 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050398 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042655 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043844 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045782 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031669 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029301 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= 0.273387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149921 4.079551 2 0.237831 6.471708 3 0.273387 7.439252 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 -7.781622539131961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.0067 % / 1.9780 % ||T1||/||T2|| : 7.0275 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 | | 0.720830 | | 2 1 | 2 2 | 26 | | 0.564423 | | 2 1 | 3 2 | 27 | | -0.313778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041323 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042406 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037430 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6762 % Double Excitation Contribution (+/-): 0.0042 % / 2.3196 % ||T1||/||T2|| : 6.4833 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 | | 0.663936 | | 2 1 | 2 2 | 26 | | -0.652941 | | 2 1 | 3 2 | 27 | | 0.204848 | | 2 1 | 4 2 | 28 | | -0.234262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8536 % Double Excitation Contribution (+/-): 0.0035 % / 2.1430 % ||T1||/||T2|| : 6.7520 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 | | 0.355378 | | 2 1 | 3 2 | 27 | | 0.889694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.053520 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050398 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042655 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043844 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045782 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031669 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029301 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= 0.237831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149920 4.079538 2 0.237830 6.471691 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 -7.817179750371942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.0067 % / 1.9780 % ||T1||/||T2|| : 7.0275 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 | | 0.720832 | | 2 1 | 2 2 | 26 | | 0.564421 | | 2 1 | 3 2 | 27 | | -0.313778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041324 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042407 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037431 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6762 % Double Excitation Contribution (+/-): 0.0042 % / 2.3196 % ||T1||/||T2|| : 6.4833 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 | | 0.663934 | | 2 1 | 2 2 | 26 | | -0.652943 | | 2 1 | 3 2 | 27 | | 0.204849 | | 2 1 | 4 2 | 28 | | -0.234263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030488 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149919 4.079510 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 -7.905090792786858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.0067 % / 1.9780 % ||T1||/||T2|| : 7.0275 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 | | 0.720832 | | 2 1 | 2 2 | 26 | | 0.564421 | | 2 1 | 3 2 | 27 | | -0.313778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041324 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042407 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037431 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 ******************************************************************************* -------------------------- 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= 0.287172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1616995585 4.4000688127 2 0.2413911112 6.5685862718 3 0.2871805729 7.8145809064 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.893310462054164 @@ 3 2 -7.813618909342950 @@ 3 3 -7.767829447659879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5544 % Double Excitation Contribution : 10.4456 % ||T1||/||T2|| : 2.9280 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 | | 0.750982 | | 3 1 | 2 2 | 26 | | 0.519677 | | 3 1 | 3 2 | 27 | | -0.202896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097878 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097640 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090426 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084625 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073026 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068268 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189266 Printed all double excitations greater than 0.064639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5864 % Double Excitation Contribution : 9.4136 % ||T1||/||T2|| : 3.1021 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 | | -0.570989 | | 3 1 | 2 2 | 26 | | 0.717967 | | 3 1 | 4 2 | 28 | | 0.235401 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067074 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075228 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074389 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070968 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090937 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088455 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084664 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082565 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078766 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.190354 Printed all double excitations greater than 0.061363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5752 % Double Excitation Contribution : 9.4248 % ||T1||/||T2|| : 3.1001 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 | | 0.918173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.105163 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118577 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101958 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123603 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108464 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066116 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065276 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190342 Printed all double excitations greater than 0.061400 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= 0.287181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161700 4.400069 2 0.241391 6.568586 3 0.287181 7.814581 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 -7.767829447820860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5544 % Double Excitation Contribution : 10.4456 % ||T1||/||T2|| : 2.9280 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 | | 0.750982 | | 3 1 | 2 2 | 26 | | 0.519677 | | 3 1 | 3 2 | 27 | | -0.202896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097878 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097640 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090426 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084625 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073026 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068268 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189266 Printed all double excitations greater than 0.064639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5864 % Double Excitation Contribution : 9.4136 % ||T1||/||T2|| : 3.1021 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 | | -0.570989 | | 3 1 | 2 2 | 26 | | 0.717967 | | 3 1 | 4 2 | 28 | | 0.235401 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067074 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075228 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074389 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070968 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090937 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088455 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084664 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082565 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078766 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.190354 Printed all double excitations greater than 0.061363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5752 % Double Excitation Contribution : 9.4248 % ||T1||/||T2|| : 3.1001 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 | | 0.918173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.105163 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118577 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101958 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123603 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108464 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066116 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065276 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190342 Printed all double excitations greater than 0.061400 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= 0.241391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161702 4.400125 2 0.241393 6.568624 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 -7.813617513381451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5544 % Double Excitation Contribution : 10.4456 % ||T1||/||T2|| : 2.9280 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 | | 0.750990 | | 3 1 | 2 2 | 26 | | 0.519667 | | 3 1 | 3 2 | 27 | | -0.202896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097879 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097641 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090427 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084626 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073025 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068267 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189266 Printed all double excitations greater than 0.064639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5864 % Double Excitation Contribution : 9.4136 % ||T1||/||T2|| : 3.1021 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 | | -0.570979 | | 3 1 | 2 2 | 26 | | 0.717973 | | 3 1 | 4 2 | 28 | | 0.235403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067072 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075227 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074388 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070967 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090938 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088456 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084665 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082566 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078767 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.190354 Printed all double excitations greater than 0.061363 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161705 4.400221 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 -7.893304859773171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5544 % Double Excitation Contribution : 10.4456 % ||T1||/||T2|| : 2.9280 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 | | 0.750990 | | 3 1 | 2 2 | 26 | | 0.519667 | | 3 1 | 3 2 | 27 | | -0.202896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097879 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097641 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090427 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084626 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073025 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068267 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189266 Printed all double excitations greater than 0.064639 ******************************************************************************* -------------------------- 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= 0.273379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1499207275 4.0795505161 2 0.2378308891 6.4717077015 3 0.2733874813 7.4392517907 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.905089293078848 @@ 3 2 -7.817179131399662 @@ 3 3 -7.781622539287946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.0067 % / 1.9780 % ||T1||/||T2|| : 7.0275 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 | | 0.720830 | | 3 1 | 2 2 | 26 | | 0.564423 | | 3 1 | 3 2 | 27 | | -0.313778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041323 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042406 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037430 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6762 % Double Excitation Contribution (+/-): 0.0042 % / 2.3196 % ||T1||/||T2|| : 6.4833 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 | | 0.663936 | | 3 1 | 2 2 | 26 | | -0.652941 | | 3 1 | 3 2 | 27 | | 0.204848 | | 3 1 | 4 2 | 28 | | -0.234262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8536 % Double Excitation Contribution (+/-): 0.0035 % / 2.1430 % ||T1||/||T2|| : 6.7520 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 | | 0.355378 | | 3 1 | 3 2 | 27 | | 0.889694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.053520 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050398 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042655 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043844 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045782 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031669 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029301 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= 0.273387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149921 4.079551 2 0.237831 6.471708 3 0.273387 7.439252 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 -7.781622539131961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.0067 % / 1.9780 % ||T1||/||T2|| : 7.0275 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 | | 0.720830 | | 3 1 | 2 2 | 26 | | 0.564423 | | 3 1 | 3 2 | 27 | | -0.313778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041323 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042406 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037430 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6762 % Double Excitation Contribution (+/-): 0.0042 % / 2.3196 % ||T1||/||T2|| : 6.4833 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 | | 0.663936 | | 3 1 | 2 2 | 26 | | -0.652941 | | 3 1 | 3 2 | 27 | | 0.204848 | | 3 1 | 4 2 | 28 | | -0.234262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8536 % Double Excitation Contribution (+/-): 0.0035 % / 2.1430 % ||T1||/||T2|| : 6.7520 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 | | 0.355378 | | 3 1 | 3 2 | 27 | | 0.889694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.053520 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050398 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042655 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043844 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045782 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031669 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029301 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= 0.237831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149920 4.079538 2 0.237830 6.471691 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 -7.817179750371944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.0067 % / 1.9780 % ||T1||/||T2|| : 7.0275 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 | | 0.720832 | | 3 1 | 2 2 | 26 | | 0.564421 | | 3 1 | 3 2 | 27 | | -0.313778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041324 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042407 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037431 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6762 % Double Excitation Contribution (+/-): 0.0042 % / 2.3196 % ||T1||/||T2|| : 6.4833 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 | | 0.663934 | | 3 1 | 2 2 | 26 | | -0.652943 | | 3 1 | 3 2 | 27 | | 0.204849 | | 3 1 | 4 2 | 28 | | -0.234263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030488 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149919 4.079510 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 -7.905090792786858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.0067 % / 1.9780 % ||T1||/||T2|| : 7.0275 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 | | 0.720832 | | 3 1 | 2 2 | 26 | | 0.564421 | | 3 1 | 3 2 | 27 | | -0.313778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041324 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042407 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037431 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 ******************************************************************************* -------------------------- 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= 0.556763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858295770 7.7778184371 2 0.5322520915 14.4833161583 3 0.5560704754 15.1314473549 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.769180443590515 @@ 4 2 -7.522757929047375 @@ 4 3 -7.498939545108416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4357 % Double Excitation Contribution : 9.5643 % ||T1||/||T2|| : 3.0750 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 | | 0.941910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.116582 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118952 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106774 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.112411 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105839 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075847 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065722 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.082549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190195 Printed all double excitations greater than 0.061852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.7865 % Double Excitation Contribution : 54.2135 % ||T1||/||T2|| : 0.9190 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 | | 0.350441 | | 4 1 | 3 2 | 14 | | 0.566313 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.209107 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.215249 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.200739 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.215249 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203218 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.206931 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.200739 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.206931 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.168195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.135331 Printed all double excitations greater than 0.147260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5206 % Double Excitation Contribution : 27.4794 % ||T1||/||T2|| : 1.6245 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 | | 0.846203 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.161264 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141255 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.141963 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141255 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.107741 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.141963 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.107741 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.116403 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.111885 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.108042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.170318 Printed all double excitations greater than 0.104842 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= 0.556070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285830 7.777819 2 0.532252 14.483324 3 0.556071 15.131451 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 -7.498939429000623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4357 % Double Excitation Contribution : 9.5643 % ||T1||/||T2|| : 3.0750 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 | | 0.941910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.116582 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118952 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106774 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.112411 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105839 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075847 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065722 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.082550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190195 Printed all double excitations greater than 0.061852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.7868 % Double Excitation Contribution : 54.2132 % ||T1||/||T2|| : 0.9190 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 | | 0.350446 | | 4 1 | 3 2 | 14 | | 0.566313 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.209106 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.215248 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.200738 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.215248 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203217 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.206930 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.200738 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.206930 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.168194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.135332 Printed all double excitations greater than 0.147259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5203 % Double Excitation Contribution : 27.4797 % ||T1||/||T2|| : 1.6245 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 | | 0.846201 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.161265 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141256 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.141965 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141256 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.107742 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.141965 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.107742 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.116403 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.111885 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.108042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.170318 Printed all double excitations greater than 0.104842 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= 0.532252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285830 7.777833 2 0.532262 14.483583 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.522748109788147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4357 % Double Excitation Contribution : 9.5643 % ||T1||/||T2|| : 3.0750 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 | | 0.941910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.116582 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118952 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106774 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.112411 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105839 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075847 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065722 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.082550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190195 Printed all double excitations greater than 0.061852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.7868 % Double Excitation Contribution : 54.2132 % ||T1||/||T2|| : 0.9190 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 | | 0.350446 | | 4 1 | 3 2 | 14 | | 0.566313 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.209106 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.215249 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.200738 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.215249 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203217 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.206930 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.200738 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.206930 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.168194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.135332 Printed all double excitations greater than 0.147259 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285835 7.777974 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 -7.769174731585489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4408 % Double Excitation Contribution : 9.5592 % ||T1||/||T2|| : 3.0759 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 | | 0.941937 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.116517 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118910 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106750 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.112384 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105832 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075824 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065718 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.082547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190201 Printed all double excitations greater than 0.061836 ******************************************************************************* -------------------------- 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= 0.565790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2856811202 7.7737787241 2 0.5471393628 14.8884194164 3 0.5657804238 15.3956684910 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.769328900315958 @@ 4 2 -7.507870657784856 @@ 4 3 -7.489229596726997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5788 % Double Excitation Contribution (+/-): 0.0031 % / 2.4181 % ||T1||/||T2|| : 6.3483 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 | | 0.977801 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.059739 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061021 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054213 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057816 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054503 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039581 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033815 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.042794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4935 % Double Excitation Contribution (+/-): 0.0046 % / 2.5019 % ||T1||/||T2|| : 6.2367 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 | | 0.784218 | | 4 1 | 3 2 | 14 | | 0.581068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.048533 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.047913 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045072 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043778 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.040836 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033874 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035685 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.034877 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033399 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6148 % Double Excitation Contribution (+/-): 0.0039 % / 2.3813 % ||T1||/||T2|| : 6.3972 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 | | -0.585039 | | 4 1 | 3 2 | 14 | | 0.791857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036599 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036908 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033942 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034277 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032495 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.045770 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046158 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.040671 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042641 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.039932 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197600 Printed all double excitations greater than 0.030888 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= 0.565780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285681 7.773779 2 0.547139 14.888419 3 0.565780 15.395668 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 -7.489229596925416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5788 % Double Excitation Contribution (+/-): 0.0031 % / 2.4181 % ||T1||/||T2|| : 6.3483 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 | | 0.977801 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.059739 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061021 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054213 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057816 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054503 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039581 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033815 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.042794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4935 % Double Excitation Contribution (+/-): 0.0046 % / 2.5019 % ||T1||/||T2|| : 6.2367 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 | | 0.784218 | | 4 1 | 3 2 | 14 | | 0.581068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.048533 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.047913 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045072 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043778 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.040836 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033874 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035685 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.034877 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033399 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6148 % Double Excitation Contribution (+/-): 0.0039 % / 2.3813 % ||T1||/||T2|| : 6.3972 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 | | -0.585039 | | 4 1 | 3 2 | 14 | | 0.791857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036599 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036908 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033942 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034277 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032495 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.045770 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046158 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.040671 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042641 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.039932 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197600 Printed all double excitations greater than 0.030888 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= 0.547139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285681 7.773766 2 0.547139 14.888409 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 -7.507871025211777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5788 % Double Excitation Contribution (+/-): 0.0031 % / 2.4181 % ||T1||/||T2|| : 6.3483 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 | | 0.977801 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.059739 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061021 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054213 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057816 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054503 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039581 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033815 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.042794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4935 % Double Excitation Contribution (+/-): 0.0046 % / 2.5019 % ||T1||/||T2|| : 6.2367 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 | | 0.784218 | | 4 1 | 3 2 | 14 | | 0.581068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.048533 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.047913 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045072 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043778 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.040836 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033874 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035685 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.034877 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033399 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031664 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285675 7.773602 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 -7.769335404647706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5788 % Double Excitation Contribution (+/-): 0.0031 % / 2.4181 % ||T1||/||T2|| : 6.3483 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 | | 0.977801 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.059739 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061021 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054213 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057816 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054503 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039581 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033815 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.042794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031121 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9851804396 Total MP2 energy: -8.0426744642 Total CC2 energy: -8.0428254211 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1344311 | 3.65806 | 29504.223 | 95.39 | | ^1A1 | 2 | 0.2217271 | 6.03350 | 48663.467 | 95.70 | | ^1A1 | 3 | 0.2368389 | 6.44471 | 51980.126 | 95.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1146538 | 3.11989 | 25163.595 | 99.46 | | ^3A1 | 2 | 0.2064476 | 5.61772 | 45310.004 | 99.25 | | ^3A1 | 3 | 0.2270749 | 6.17902 | 49837.181 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1707443 | 4.64619 | 37474.035 | 94.94 | | ^1B1 | 2 | 0.2480747 | 6.75045 | 54446.094 | 95.23 | | ^1B1 | 3 | 0.2955014 | 8.04100 | 64855.065 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1568147 | 4.26714 | 34416.840 | 99.35 | | ^3B1 | 2 | 0.2436611 | 6.63036 | 53477.438 | 98.91 | | ^3B1 | 3 | 0.2799734 | 7.61846 | 61447.063 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1707443 | 4.64619 | 37474.035 | 94.94 | | ^1B2 | 2 | 0.2480747 | 6.75045 | 54446.094 | 95.23 | | ^1B2 | 3 | 0.2955014 | 8.04100 | 64855.065 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1568147 | 4.26714 | 34416.840 | 99.35 | | ^3B2 | 2 | 0.2436611 | 6.63036 | 53477.438 | 98.91 | | ^3B2 | 3 | 0.2799734 | 7.61846 | 61447.063 | 99.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2931008 | 7.97568 | 64328.200 | 95.23 | | ^1A2 | 2 | 0.5551904 | 15.10750 | 121850.212 | 94.48 | | ^1A2 | 3 | 0.5759530 | 15.67248 | 126407.080 | 94.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2942278 | 8.00634 | 64575.531 | 99.06 | | ^3A2 | 2 | 0.5567359 | 15.14955 | 122189.406 | 99.10 | | ^3A2 | 3 | 0.5745392 | 15.63401 | 126096.780 | 99.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9083942866 2 ^1A1 -7.8210983475 3 ^1A1 -7.8059865394 1 ^3A1 -7.9281716463 2 ^3A1 -7.8363778495 3 ^3A1 -7.8157505125 1 ^1B1 -7.8720811510 2 ^1B1 -7.7947507627 3 ^1B1 -7.7473239997 1 ^3B1 -7.8860107592 2 ^3B1 -7.7991642819 3 ^3B1 -7.7628519988 1 ^1B2 -7.8720811510 2 ^1B2 -7.7947507627 3 ^1B2 -7.7473239997 1 ^3B2 -7.8860107592 2 ^3B2 -7.7991642819 3 ^3B2 -7.7628519988 1 ^1A2 -7.7497245736 2 ^1A2 -7.4876349984 3 ^1A2 -7.4668723815 1 ^3A2 -7.7485976518 2 ^3A2 -7.4860895162 3 ^3A2 -7.4682862132 Total SCF energy: -7.9851804396 Total RSTAR energy: -8.0428254211 Total CCSD energy: -8.0548855625 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1252341 | 3.40779 | 27485.714 | 89.83 | | ^1A1 | 2 | 0.2148834 | 5.84727 | 47161.450 | 91.21 | | ^1A1 | 3 | 0.2306315 | 6.27580 | 50617.756 | 91.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1108775 | 3.01713 | 24334.803 | 98.63 | | ^3A1 | 2 | 0.2022854 | 5.50447 | 44396.508 | 98.22 | | ^3A1 | 3 | 0.2223334 | 6.05000 | 48796.545 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1618310 | 4.40365 | 35517.803 | 89.70 | | ^1B1 | 2 | 0.2414494 | 6.57017 | 52992.016 | 90.70 | | ^1B1 | 3 | 0.2871716 | 7.81434 | 63026.879 | 90.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1499616 | 4.08066 | 32912.764 | 98.05 | | ^3B1 | 2 | 0.2378390 | 6.47193 | 52199.631 | 97.71 | | ^3B1 | 3 | 0.2733794 | 7.43903 | 59999.849 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1618310 | 4.40365 | 35517.803 | 89.70 | | ^1B2 | 2 | 0.2414494 | 6.57017 | 52992.016 | 90.70 | | ^1B2 | 3 | 0.2871716 | 7.81434 | 63026.879 | 90.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1499616 | 4.08066 | 32912.764 | 98.05 | | ^3B2 | 2 | 0.2378390 | 6.47193 | 52199.631 | 97.71 | | ^3B2 | 3 | 0.2733794 | 7.43903 | 59999.849 | 97.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2858312 | 7.77786 | 62732.695 | 90.54 | | ^1A2 | 2 | 0.5339651 | 14.52993 | 117191.789 | 50.58 | | ^1A2 | 3 | 0.5567628 | 15.15029 | 122195.314 | 72.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2856611 | 7.77323 | 62695.361 | 97.61 | | ^3A2 | 2 | 0.5471712 | 14.88929 | 120090.192 | 97.53 | | ^3A2 | 3 | 0.5657902 | 15.39594 | 124176.603 | 97.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9296514331 2 ^1A1 -7.8400021846 3 ^1A1 -7.8242540941 1 ^3A1 -7.9440080423 2 ^3A1 -7.8526001842 3 ^3A1 -7.8325521439 1 ^1B1 -7.8930545416 2 ^1B1 -7.8134361707 3 ^1B1 -7.7677139687 1 ^3B1 -7.9049239761 2 ^3B1 -7.8170465394 3 ^3B1 -7.7815061327 1 ^1B2 -7.8930545416 2 ^1B2 -7.8134361707 3 ^1B2 -7.7677139687 1 ^3B2 -7.9049239761 2 ^3B2 -7.8170465394 3 ^3B2 -7.7815061327 1 ^1A2 -7.7690543690 2 ^1A2 -7.5209204786 3 ^1A2 -7.4981227385 1 ^3A2 -7.7692244784 2 ^3A2 -7.5077143809 3 ^3A2 -7.4890953241 Total SCF energy: -7.9851804396 Total RSTAR energy: -8.0548855625 Total CC3 energy: -8.0550100205 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1249540 | 3.40017 | 27424.236 | 89.62 | | ^1A1 | 2 | 0.2148900 | 5.84746 | 47162.913 | 91.13 | | ^1A1 | 3 | 0.2305874 | 6.27460 | 50608.091 | 91.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1108444 | 3.01623 | 24327.530 | 98.61 | | ^3A1 | 2 | 0.2023212 | 5.50544 | 44404.380 | 98.20 | | ^3A1 | 3 | 0.2223411 | 6.05021 | 48798.226 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1617052 | 4.40022 | 35490.180 | 89.55 | | ^1B1 | 2 | 0.2413925 | 6.56862 | 52979.531 | 90.59 | | ^1B1 | 3 | 0.2871806 | 7.81458 | 63028.850 | 90.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1499192 | 4.07951 | 32903.467 | 98.02 | | ^3B1 | 2 | 0.2378303 | 6.47169 | 52197.710 | 97.68 | | ^3B1 | 3 | 0.2733875 | 7.43925 | 60001.616 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1617052 | 4.40022 | 35490.180 | 89.55 | | ^1B2 | 2 | 0.2413925 | 6.56862 | 52979.531 | 90.59 | | ^1B2 | 3 | 0.2871806 | 7.81458 | 63028.850 | 90.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1499192 | 4.07951 | 32903.467 | 98.02 | | ^3B2 | 2 | 0.2378303 | 6.47169 | 52197.710 | 97.68 | | ^3B2 | 3 | 0.2733875 | 7.43925 | 60001.616 | 97.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2858353 | 7.77797 | 62733.594 | 90.44 | | ^1A2 | 2 | 0.5322619 | 14.48358 | 116817.986 | 45.79 | | ^1A2 | 3 | 0.5560706 | 15.13145 | 122043.387 | 72.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2856746 | 7.77360 | 62698.330 | 97.58 | | ^3A2 | 2 | 0.5471390 | 14.88841 | 120083.128 | 97.49 | | ^3A2 | 3 | 0.5657804 | 15.39567 | 124174.449 | 97.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9300560057 2 ^1A1 -7.8401199747 3 ^1A1 -7.8244225910 1 ^3A1 -7.9441656371 2 ^3A1 -7.8526887767 3 ^3A1 -7.8326689420 1 ^1B1 -7.8933048598 2 ^1B1 -7.8136175134 3 ^1B1 -7.7678294478 1 ^3B1 -7.9050907928 2 ^3B1 -7.8171797504 3 ^3B1 -7.7816225391 1 ^1B2 -7.8933048598 2 ^1B2 -7.8136175134 3 ^1B2 -7.7678294478 1 ^3B2 -7.9050907928 2 ^3B2 -7.8171797504 3 ^3B2 -7.7816225391 1 ^1A2 -7.7691747316 2 ^1A2 -7.5227481098 3 ^1A2 -7.4989394290 1 ^3A2 -7.7693354046 2 ^3A2 -7.5078710252 3 ^3A2 -7.4892295969 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2086.915 533.479 Date and time (Linux) : Sat Jan 18 07:49:47 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 minutes 50 seconds Total wall time used in DALTON: 8 minutes 54 seconds Date and time (Linux) : Sat Jan 18 07:49:47 2020 Host name : nazare094.cluster