************************************************************************ *************** 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 07:26:54 2020 Host name : nazare109 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 Time used in DERHAM is 0.11 seconds 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 2.55 seconds Total CPU time used in HERMIT: 2.85 seconds Total wall time used in HERMIT: 0.73 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 07:26:55 2020 Host name : nazare109 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.86 seconds WALL time used in FORMSUP is 0.30 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 : 1.374 0.429 .-----------------------------------. | --- 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 07:26:55 2020 Host name : nazare109 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 : 1.46 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare109 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4591 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -8.0142018997369036 Iter. 1: Coupled cluster CC2 energy : -8.0141974137676737 Iter. 2: Coupled cluster CC2 energy : -8.0143132414930154 Iter. 3: Coupled cluster CC2 energy : -8.0143210855889642 Iter. 4: Coupled cluster CC2 energy : -8.0143187655098806 Iter. 5: Coupled cluster CC2 energy : -8.0143194900813075 Iter. 6: Coupled cluster CC2 energy : -8.0143196578132851 Iter. 7: Coupled cluster CC2 energy : -8.0143196282909894 Iter. 8: Coupled cluster CC2 energy : -8.0143196295234151 CC2 energy converged to within 0.10D-07 is -8.014319629523 Final 2-norm of the CC vector function: 3.01719415D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9851804396 Total MP2 energy: -8.0142018997 Total CC2 energy: -8.0143196295 +--------------------------------------------+ ! 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: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1357870056 3.6949523803 2 0.2216390715 6.0311059300 3 0.2370730664 6.4510862967 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.878532623915315 @@ 1 2 -7.792680558042983 @@ 1 3 -7.777246563084856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4069 % Double Excitation Contribution : 4.5931 % ||T1||/||T2|| : 4.5576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.874521 | | 1 1 | 2 1 | 2 | | 0.365112 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.090348 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065574 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.095089 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.063212 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.061370 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.055484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7264 % Double Excitation Contribution : 4.2736 % ||T1||/||T2|| : 4.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.222122 | | 1 1 | 2 1 | 2 | | 0.723277 | | 1 1 | 3 1 | 3 | | 0.571604 | | 1 1 | 6 1 | 6 | | 0.212545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067214 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.068493 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069070 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.049979 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.062493 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.055493 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.054203 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.049785 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.041394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9117 % Double Excitation Contribution : 4.0883 % ||T1||/||T2|| : 4.8435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.371750 | | 1 1 | 2 1 | 2 | | -0.456982 | | 1 1 | 3 1 | 3 | | 0.754595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048427 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.045092 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.062519 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.041565 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074750 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.056801 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.064441 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.053688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040439 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1158010592 3.1511071151 2 0.2062395741 5.6120642903 3 0.2272205129 6.1829846773 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.898518570276607 @@ 1 2 -7.808080055417022 @@ 1 3 -7.787099116607711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4776 % Double Excitation Contribution (+/-): 0.0000 % / 0.5224 % ||T1||/||T2|| : 13.7991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.825131 | | 1 1 | 2 1 | 2 | | 0.334188 | | 1 1 | 3 1 | 3 | | -0.310260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024566 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026410 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025579 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026432 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.018075 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.018053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2510 % Double Excitation Contribution (+/-): 0.0000 % / 0.7490 % ||T1||/||T2|| : 11.5112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.482260 | | 1 1 | 3 1 | 3 | | 0.749463 | | 1 1 | 4 1 | 4 | | 0.223504 | | 1 1 | 7 1 | 7 | | -0.257017 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017868 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039236 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017388 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027534 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020671 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.019543 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.018507 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.023905 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8981 % Double Excitation Contribution (+/-): 0.0000 % / 1.1019 % ||T1||/||T2|| : 9.4739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.523908 | | 1 1 | 2 1 | 2 | | 0.650047 | | 1 1 | 3 1 | 3 | | -0.254061 | | 1 1 | 4 1 | 4 | | -0.304059 | | 1 1 | 6 1 | 6 | | 0.293615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039490 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046460 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034960 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.027046 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.023358 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028316 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021575 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.025002 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.023706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020994 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1715245308 4.6674199077 2 0.2485194370 6.7625578826 3 0.2954493035 8.0395845122 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.842795098772953 @@ 2 2 -7.765800192568653 @@ 2 3 -7.718870326021124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9597 % Double Excitation Contribution : 5.0403 % ||T1||/||T2|| : 4.3405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.793261 | | 2 1 | 2 1 | 2 | | 0.515131 | | 2 1 | 3 1 | 3 | | -0.196601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.085714 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079826 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.068881 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060830 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.058041 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.058019 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.045936 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194895 Printed all double excitations greater than 0.044901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2446 % Double Excitation Contribution : 4.7554 % ||T1||/||T2|| : 4.4754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.553709 | | 2 1 | 2 1 | 2 | | 0.764317 | | 2 1 | 4 1 | 4 | | 0.230002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059027 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.066817 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.053270 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.045021 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076054 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071695 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.061502 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056769 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.055716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195187 Printed all double excitations greater than 0.043614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7627 % Double Excitation Contribution : 4.2373 % ||T1||/||T2|| : 4.7540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.948830 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.071505 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082717 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.066454 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084243 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.068811 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.044910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041169 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1573987583 4.2830380853 2 0.2438078272 6.6343484606 3 0.2800189749 7.6197039133 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856920871258255 @@ 2 2 -7.770511802276055 @@ 2 3 -7.734300654577017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3556 % Double Excitation Contribution (+/-): 0.0000 % / 0.6444 % ||T1||/||T2|| : 12.4168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.729335 | | 2 1 | 2 1 | 2 | | 0.557188 | | 2 1 | 3 1 | 3 | | -0.329281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027996 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029222 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.022811 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025051 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023486 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.016354 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9166 % Double Excitation Contribution (+/-): 0.0000 % / 1.0834 % ||T1||/||T2|| : 9.5550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.664917 | | 2 1 | 2 1 | 2 | | -0.652638 | | 2 1 | 3 1 | 3 | | 0.240022 | | 2 1 | 4 1 | 4 | | -0.220472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036163 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.037947 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028285 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.031699 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029308 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029448 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029757 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.022494 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.023166 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.020964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1459 % Double Excitation Contribution (+/-): 0.0000 % / 0.8541 % ||T1||/||T2|| : 10.7739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.403321 | | 2 1 | 3 1 | 3 | | 0.877105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020126 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022617 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019129 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.020354 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.036471 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033273 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026105 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.024551 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.028022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018484 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1715245308 4.6674199077 2 0.2485194370 6.7625578826 3 0.2954493035 8.0395845122 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.842795098772950 @@ 3 2 -7.765800192568651 @@ 3 3 -7.718870326021118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9597 % Double Excitation Contribution : 5.0403 % ||T1||/||T2|| : 4.3405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.793261 | | 3 1 | 2 1 | 2 | | 0.515131 | | 3 1 | 3 1 | 3 | | -0.196601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.085714 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079826 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.068881 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060830 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.058041 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.058019 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.045936 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194895 Printed all double excitations greater than 0.044901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2446 % Double Excitation Contribution : 4.7554 % ||T1||/||T2|| : 4.4754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.553709 | | 3 1 | 2 1 | 2 | | 0.764317 | | 3 1 | 4 1 | 4 | | 0.230002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059027 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.066817 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.053270 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.045021 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076054 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071695 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.061502 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056769 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.055716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195187 Printed all double excitations greater than 0.043614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7627 % Double Excitation Contribution : 4.2373 % ||T1||/||T2|| : 4.7540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.948830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.071505 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082717 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.066454 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084243 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.068811 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.044910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041169 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1573987583 4.2830380853 2 0.2438078272 6.6343484606 3 0.2800189749 7.6197039133 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856920871258255 @@ 3 2 -7.770511802276054 @@ 3 3 -7.734300654577015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3556 % Double Excitation Contribution (+/-): 0.0000 % / 0.6444 % ||T1||/||T2|| : 12.4168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.729335 | | 3 1 | 2 1 | 2 | | 0.557188 | | 3 1 | 3 1 | 3 | | -0.329281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027996 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029222 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.022811 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025051 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023486 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.016354 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9166 % Double Excitation Contribution (+/-): 0.0000 % / 1.0834 % ||T1||/||T2|| : 9.5550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.664917 | | 3 1 | 2 1 | 2 | | -0.652638 | | 3 1 | 3 1 | 3 | | 0.240022 | | 3 1 | 4 1 | 4 | | -0.220472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036163 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.037947 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028285 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.031699 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029308 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029448 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029757 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.022494 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.023166 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.020964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1459 % Double Excitation Contribution (+/-): 0.0000 % / 0.8541 % ||T1||/||T2|| : 10.7739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.403321 | | 3 1 | 3 1 | 3 | | 0.877105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020126 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022617 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019129 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.020354 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.036471 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033273 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026105 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.024551 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.028022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018484 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2930329571 7.9738323806 2 0.5555577262 15.1174947373 3 0.5760033671 15.6738489279 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.721286672467680 @@ 4 2 -7.458761903364337 @@ 4 3 -7.438316262441373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2488 % Double Excitation Contribution : 4.7512 % ||T1||/||T2|| : 4.4774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.967256 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.094833 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.091852 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.081375 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.072880 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.069978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4964 % Double Excitation Contribution : 5.5036 % ||T1||/||T2|| : 4.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.811087 | | 4 1 | 3 1 | 3 | | 0.517081 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.050845 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.077285 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.070750 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.064495 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.054961 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.053813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9989 % Double Excitation Contribution : 5.0011 % ||T1||/||T2|| : 4.3584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.529618 | | 4 1 | 3 1 | 3 | | -0.814228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.053077 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.046831 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.057635 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.050478 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.058304 | | 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.058575 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.055502 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.056118 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.050592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044726 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 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 0.2941529920 8.0043100807 2 0.5570326866 15.1576304525 3 0.5746432643 15.6368386476 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.720166637564673 @@ 4 2 -7.457286942927045 @@ 4 3 -7.439676365258721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0614 % Double Excitation Contribution (+/-): 0.0000 % / 0.9386 % ||T1||/||T2|| : 10.2732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985621 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.042441 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.042657 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.034469 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.036001 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033736 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.020534 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.020941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1133 % Double Excitation Contribution (+/-): 0.0000 % / 0.8867 % ||T1||/||T2|| : 10.5724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.758023 | | 4 1 | 3 1 | 3 | | 0.629132 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032712 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.031026 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.027530 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024763 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.023636 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.019662 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.020132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1131 % Double Excitation Contribution (+/-): 0.0000 % / 0.8869 % ||T1||/||T2|| : 10.5714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.635090 | | 4 1 | 3 1 | 3 | | 0.762427 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.029927 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.028259 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024168 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.022652 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.021394 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.027488 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.026344 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.022039 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.021443 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.021832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018835 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0143196295234151 Iter. 1: Coupled cluster CCSD energy : -8.0191787151098257 Iter. 2: Coupled cluster CCSD energy : -8.0219787373673732 Iter. 3: Coupled cluster CCSD energy : -8.0220948561994057 Iter. 4: Coupled cluster CCSD energy : -8.0221428516014512 Iter. 5: Coupled cluster CCSD energy : -8.0221620607724553 Iter. 6: Coupled cluster CCSD energy : -8.0221623287247983 Iter. 7: Coupled cluster CCSD energy : -8.0221605947488808 Iter. 8: Coupled cluster CCSD energy : -8.0221625284408908 Iter. 9: Coupled cluster CCSD energy : -8.0221625445306692 Iter. 10: Coupled cluster CCSD energy : -8.0221625291829124 Iter. 11: Coupled cluster CCSD energy : -8.0221625391167972 CCSD energy converged to within 0.10D-07 is -8.022162539117 Final 2-norm of the CC vector function: 1.35903132D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9851804396 Total RSTAR energy: -8.0143196295 Total CCSD energy: -8.0221625391 +--------------------------------------------+ ! 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: 1700 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 0.1263879470 3.4391909842 2 0.2145532162 5.8382899992 3 0.2306309679 6.2757878793 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895774592157052 @@ 1 2 -7.807609322928905 @@ 1 3 -7.791531571178099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6540 % Double Excitation Contribution : 10.3460 % ||T1||/||T2|| : 2.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.841723 | | 1 1 | 2 1 | 2 | | 0.359019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189372 Printed all double excitations greater than 0.064330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1229 % Double Excitation Contribution : 8.8771 % ||T1||/||T2|| : 3.2039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.192500 | | 1 1 | 2 1 | 2 | | 0.682462 | | 1 1 | 3 1 | 3 | | 0.591032 | | 1 1 | 6 1 | 6 | | 0.208042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190917 Printed all double excitations greater than 0.059589 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 : 91.4380 % Double Excitation Contribution : 8.5620 % ||T1||/||T2|| : 3.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.396241 | | 1 1 | 2 1 | 2 | | -0.468388 | | 1 1 | 3 1 | 3 | | 0.700791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.085449 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.058612 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.088269 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083305 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.095567 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.080342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191246 Printed all double excitations greater than 0.058522 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.1122164102 3.0535638518 2 0.2018944522 5.4938275085 3 0.2223330065 6.0499888617 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909946128946329 @@ 1 2 -7.820268086921875 @@ 1 3 -7.799829532642091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6273 % Double Excitation Contribution (+/-): 0.0000 % / 1.3727 % ||T1||/||T2|| : 8.4764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831770 | | 1 1 | 2 1 | 2 | | 0.346186 | | 1 1 | 3 1 | 3 | | -0.289902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1940 % Double Excitation Contribution (+/-): 0.0000 % / 1.8060 % ||T1||/||T2|| : 7.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.500251 | | 1 1 | 3 1 | 3 | | 0.748538 | | 1 1 | 4 1 | 4 | | 0.218208 | | 1 1 | 7 1 | 7 | | -0.246961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026878 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 : 97.7855 % Double Excitation Contribution (+/-): 0.0000 % / 2.2145 % ||T1||/||T2|| : 6.6451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.513700 | | 1 1 | 2 1 | 2 | | 0.631344 | | 1 1 | 3 1 | 3 | | -0.309759 | | 1 1 | 4 1 | 4 | | -0.299972 | | 1 1 | 6 1 | 6 | | 0.288053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047952 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053344 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046095 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038470 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034165 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032971 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035639 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.034695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197773 Printed all double excitations greater than 0.029762 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1624106565 4.4194187751 2 0.2416557732 6.5757880921 3 0.2869029996 7.8070277518 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.859751882570491 @@ 2 2 -7.780506765878815 @@ 2 3 -7.735259539564206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5652 % Double Excitation Contribution : 10.4348 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.757330 | | 2 1 | 2 1 | 2 | | 0.512650 | | 2 1 | 3 1 | 3 | | -0.203592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5644 % Double Excitation Contribution : 9.4356 % ||T1||/||T2|| : 3.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.562397 | | 2 1 | 2 1 | 2 | | 0.726225 | | 2 1 | 4 1 | 4 | | 0.229372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5587 % Double Excitation Contribution : 9.4413 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.917565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061453 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1506317204 4.0988976168 2 0.2378866131 6.4732240281 3 0.2732340110 7.4350756512 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.871530818763077 @@ 2 2 -7.784275925991860 @@ 2 3 -7.748928528166332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0292 % Double Excitation Contribution (+/-): 0.0000 % / 1.9708 % ||T1||/||T2|| : 7.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.726178 | | 2 1 | 2 1 | 2 | | 0.558995 | | 2 1 | 3 1 | 3 | | -0.315611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6864 % Double Excitation Contribution (+/-): 0.0000 % / 2.3136 % ||T1||/||T2|| : 6.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.657977 | | 2 1 | 2 1 | 2 | | -0.657851 | | 2 1 | 3 1 | 3 | | 0.213581 | | 2 1 | 4 1 | 4 | | -0.228927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8492 % Double Excitation Contribution (+/-): 0.0000 % / 2.1508 % ||T1||/||T2|| : 6.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.363129 | | 2 1 | 3 1 | 3 | | 0.887085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029331 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1624106565 4.4194187751 2 0.2416557732 6.5757880921 3 0.2869029996 7.8070277518 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.859751882570493 @@ 3 2 -7.780506765878817 @@ 3 3 -7.735259539564195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5652 % Double Excitation Contribution : 10.4348 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.757330 | | 3 1 | 2 1 | 2 | | 0.512650 | | 3 1 | 3 1 | 3 | | -0.203592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5644 % Double Excitation Contribution : 9.4356 % ||T1||/||T2|| : 3.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.562397 | | 3 1 | 2 1 | 2 | | 0.726225 | | 3 1 | 4 1 | 4 | | 0.229372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5587 % Double Excitation Contribution : 9.4413 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.917565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061453 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1506317204 4.0988976168 2 0.2378866131 6.4732240281 3 0.2732340110 7.4350756512 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.871530818763079 @@ 3 2 -7.784275925991863 @@ 3 3 -7.748928528166326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0292 % Double Excitation Contribution (+/-): 0.0000 % / 1.9708 % ||T1||/||T2|| : 7.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.726178 | | 3 1 | 2 1 | 2 | | 0.558995 | | 3 1 | 3 1 | 3 | | -0.315611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6864 % Double Excitation Contribution (+/-): 0.0000 % / 2.3136 % ||T1||/||T2|| : 6.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.657977 | | 3 1 | 2 1 | 2 | | -0.657851 | | 3 1 | 3 1 | 3 | | 0.213581 | | 3 1 | 4 1 | 4 | | -0.228927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8492 % Double Excitation Contribution (+/-): 0.0000 % / 2.1508 % ||T1||/||T2|| : 6.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.363129 | | 3 1 | 3 1 | 3 | | 0.887085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029331 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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 0.2855311921 7.7696989719 2 0.5328952007 14.5008160506 3 0.5567297578 15.1493873416 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.736631347026844 @@ 4 2 -7.489267338389392 @@ 4 3 -7.465432781280800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4345 % Double Excitation Contribution : 9.5655 % ||T1||/||T2|| : 3.0748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.941980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190194 Printed all double excitations greater than 0.061856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9673 % Double Excitation Contribution : 52.0327 % ||T1||/||T2|| : 0.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.358152 | | 4 1 | 3 1 | 3 | | 0.580233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9050 Printed all single excitations greater than 0.138517 Printed all double excitations greater than 0.144267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8889 % Double Excitation Contribution : 27.1111 % ||T1||/||T2|| : 1.6397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.846838 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.158263 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138115 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.141544 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138115 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107579 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.141543 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107579 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106000 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.115888 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112248 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.107834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.170750 Printed all double excitations greater than 0.104137 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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 0.2853920420 7.7659125065 2 0.5473539877 14.8942596589 3 0.5656920394 15.3932634283 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.736770497072087 @@ 4 2 -7.474808551390499 @@ 4 3 -7.456470499730265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5806 % Double Excitation Contribution (+/-): 0.0000 % / 2.4194 % ||T1||/||T2|| : 6.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5052 % Double Excitation Contribution (+/-): 0.0000 % / 2.4948 % ||T1||/||T2|| : 6.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.775038 | | 4 1 | 3 1 | 3 | | 0.593637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.031590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6106 % Double Excitation Contribution (+/-): 0.0000 % / 2.3894 % ||T1||/||T2|| : 6.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.597540 | | 4 1 | 3 1 | 3 | | 0.782517 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037312 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037851 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034630 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.035285 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.033428 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.045120 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045796 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.040182 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042471 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.039773 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030915 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0221625391167972 Iter. 1: Coupled cluster CC3 energy : -8.0221625479196366 CC3 energy converged to within 0.10D-07 is -8.022162547920 Final 2-norm of the CC vector function: 4.32401091D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9851804396 Total RSTAR energy: -8.0221625391 Total CC3 energy: -8.0221625479 +--------------------------------------------+ ! 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: 1700 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 0.1263879717 3.4391916572 2 0.2145532190 5.8382900755 3 0.2306309761 6.2757881027 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895774576228949 @@ 1 2 -7.807609328925878 @@ 1 3 -7.791531571771479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6540 % Double Excitation Contribution : 10.3460 % ||T1||/||T2|| : 2.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.841723 | | 1 1 | 2 1 | 2 | | 0.359019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189372 Printed all double excitations greater than 0.064330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1229 % Double Excitation Contribution : 8.8771 % ||T1||/||T2|| : 3.2039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.192500 | | 1 1 | 2 1 | 2 | | 0.682462 | | 1 1 | 3 1 | 3 | | 0.591032 | | 1 1 | 6 1 | 6 | | 0.208042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190917 Printed all double excitations greater than 0.059589 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 : 91.4380 % Double Excitation Contribution : 8.5620 % ||T1||/||T2|| : 3.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.396241 | | 1 1 | 2 1 | 2 | | -0.468388 | | 1 1 | 3 1 | 3 | | 0.700791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.085449 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.058612 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.088269 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083305 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.095567 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.080342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191246 Printed all double excitations greater than 0.058522 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= 0.230631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126388 3.439192 2 0.214553 5.838290 3 0.230631 6.275788 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 -7.791531571771396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6540 % Double Excitation Contribution : 10.3460 % ||T1||/||T2|| : 2.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.841723 | | 1 1 | 2 1 | 2 | | 0.359019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189372 Printed all double excitations greater than 0.064330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1229 % Double Excitation Contribution : 8.8771 % ||T1||/||T2|| : 3.2039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.192500 | | 1 1 | 2 1 | 2 | | 0.682462 | | 1 1 | 3 1 | 3 | | 0.591032 | | 1 1 | 6 1 | 6 | | 0.208042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190917 Printed all double excitations greater than 0.059589 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 : 91.4380 % Double Excitation Contribution : 8.5620 % ||T1||/||T2|| : 3.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.396241 | | 1 1 | 2 1 | 2 | | -0.468388 | | 1 1 | 3 1 | 3 | | 0.700791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.085449 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.058612 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.088269 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083305 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.095567 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.080342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191246 Printed all double excitations greater than 0.058522 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= 0.214553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126388 3.439192 2 0.214553 5.838290 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 -7.807609328925602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6540 % Double Excitation Contribution : 10.3460 % ||T1||/||T2|| : 2.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.841723 | | 1 1 | 2 1 | 2 | | 0.359019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189372 Printed all double excitations greater than 0.064330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1229 % Double Excitation Contribution : 8.8771 % ||T1||/||T2|| : 3.2039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.192500 | | 1 1 | 2 1 | 2 | | 0.682462 | | 1 1 | 3 1 | 3 | | 0.591032 | | 1 1 | 6 1 | 6 | | 0.208042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190917 Printed all double excitations greater than 0.059589 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126388 3.439192 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.895774576228965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6540 % Double Excitation Contribution : 10.3460 % ||T1||/||T2|| : 2.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.841723 | | 1 1 | 2 1 | 2 | | 0.359019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189372 Printed all double excitations greater than 0.064330 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.1122163988 3.0535635428 2 0.2018944718 5.4938280409 3 0.2223330165 6.0499891352 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909946149106288 @@ 1 2 -7.820268076159282 @@ 1 3 -7.799829531395323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6273 % Double Excitation Contribution (+/-): 0.0000 % / 1.3727 % ||T1||/||T2|| : 8.4764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831770 | | 1 1 | 2 1 | 2 | | 0.346186 | | 1 1 | 3 1 | 3 | | -0.289902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1940 % Double Excitation Contribution (+/-): 0.0000 % / 1.8060 % ||T1||/||T2|| : 7.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.500251 | | 1 1 | 3 1 | 3 | | 0.748537 | | 1 1 | 4 1 | 4 | | 0.218208 | | 1 1 | 7 1 | 7 | | -0.246961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026878 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 : 97.7855 % Double Excitation Contribution (+/-): 0.0000 % / 2.2145 % ||T1||/||T2|| : 6.6451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.513700 | | 1 1 | 2 1 | 2 | | 0.631343 | | 1 1 | 3 1 | 3 | | -0.309759 | | 1 1 | 4 1 | 4 | | -0.299972 | | 1 1 | 6 1 | 6 | | 0.288053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047952 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053344 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046095 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038470 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034165 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032971 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035639 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.034695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197773 Printed all double excitations greater than 0.029762 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= 0.222333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112216 3.053564 2 0.201894 5.493828 3 0.222333 6.049989 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 -7.799829531395237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6273 % Double Excitation Contribution (+/-): 0.0000 % / 1.3727 % ||T1||/||T2|| : 8.4764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831770 | | 1 1 | 2 1 | 2 | | 0.346186 | | 1 1 | 3 1 | 3 | | -0.289902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1940 % Double Excitation Contribution (+/-): 0.0000 % / 1.8060 % ||T1||/||T2|| : 7.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.500251 | | 1 1 | 3 1 | 3 | | 0.748537 | | 1 1 | 4 1 | 4 | | 0.218208 | | 1 1 | 7 1 | 7 | | -0.246961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026878 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 : 97.7855 % Double Excitation Contribution (+/-): 0.0000 % / 2.2145 % ||T1||/||T2|| : 6.6451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.513700 | | 1 1 | 2 1 | 2 | | 0.631343 | | 1 1 | 3 1 | 3 | | -0.309759 | | 1 1 | 4 1 | 4 | | -0.299972 | | 1 1 | 6 1 | 6 | | 0.288053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047952 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053344 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046095 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038470 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034165 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032971 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035639 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.034695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197773 Printed all double excitations greater than 0.029762 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= 0.201894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112216 3.053564 2 0.201894 5.493828 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 -7.820268076159260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6273 % Double Excitation Contribution (+/-): 0.0000 % / 1.3727 % ||T1||/||T2|| : 8.4764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831770 | | 1 1 | 2 1 | 2 | | 0.346186 | | 1 1 | 3 1 | 3 | | -0.289902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1940 % Double Excitation Contribution (+/-): 0.0000 % / 1.8060 % ||T1||/||T2|| : 7.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.500251 | | 1 1 | 3 1 | 3 | | 0.748537 | | 1 1 | 4 1 | 4 | | 0.218208 | | 1 1 | 7 1 | 7 | | -0.246961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026878 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112216 3.053564 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.909946149106288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6273 % Double Excitation Contribution (+/-): 0.0000 % / 1.3727 % ||T1||/||T2|| : 8.4764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831770 | | 1 1 | 2 1 | 2 | | 0.346186 | | 1 1 | 3 1 | 3 | | -0.289902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023432 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.286903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1624106617 4.4194189145 2 0.2416557778 6.5757882167 3 0.2869030029 7.8070278436 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.859751886250517 @@ 2 2 -7.780506770105207 @@ 2 3 -7.735259544994482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5652 % Double Excitation Contribution : 10.4348 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.757330 | | 2 1 | 2 1 | 2 | | 0.512650 | | 2 1 | 3 1 | 3 | | -0.203592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5644 % Double Excitation Contribution : 9.4356 % ||T1||/||T2|| : 3.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.562397 | | 2 1 | 2 1 | 2 | | 0.726225 | | 2 1 | 4 1 | 4 | | 0.229372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5587 % Double Excitation Contribution : 9.4413 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.917565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061453 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= 0.286903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162411 4.419419 2 0.241656 6.575788 3 0.286903 7.807028 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 -7.735259544994483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5652 % Double Excitation Contribution : 10.4348 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.757330 | | 2 1 | 2 1 | 2 | | 0.512650 | | 2 1 | 3 1 | 3 | | -0.203592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5644 % Double Excitation Contribution : 9.4356 % ||T1||/||T2|| : 3.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.562397 | | 2 1 | 2 1 | 2 | | 0.726225 | | 2 1 | 4 1 | 4 | | 0.229372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5587 % Double Excitation Contribution : 9.4413 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.917565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061453 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= 0.241656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162411 4.419419 2 0.241656 6.575788 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.780506770105207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5652 % Double Excitation Contribution : 10.4348 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.757330 | | 2 1 | 2 1 | 2 | | 0.512650 | | 2 1 | 3 1 | 3 | | -0.203592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5644 % Double Excitation Contribution : 9.4356 % ||T1||/||T2|| : 3.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.562397 | | 2 1 | 2 1 | 2 | | 0.726225 | | 2 1 | 4 1 | 4 | | 0.229372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061435 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162411 4.419419 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.859751886250517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5652 % Double Excitation Contribution : 10.4348 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.757330 | | 2 1 | 2 1 | 2 | | 0.512650 | | 2 1 | 3 1 | 3 | | -0.203592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.273234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1506317302 4.0988978854 2 0.2378866229 6.4732242934 3 0.2732340233 7.4350759865 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.871530817693468 @@ 2 2 -7.784275925045924 @@ 2 3 -7.748928524647887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0292 % Double Excitation Contribution (+/-): 0.0000 % / 1.9708 % ||T1||/||T2|| : 7.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.726178 | | 2 1 | 2 1 | 2 | | 0.558995 | | 2 1 | 3 1 | 3 | | -0.315611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6864 % Double Excitation Contribution (+/-): 0.0000 % / 2.3136 % ||T1||/||T2|| : 6.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.657977 | | 2 1 | 2 1 | 2 | | -0.657851 | | 2 1 | 3 1 | 3 | | 0.213581 | | 2 1 | 4 1 | 4 | | -0.228927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8492 % Double Excitation Contribution (+/-): 0.0000 % / 2.1508 % ||T1||/||T2|| : 6.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.363129 | | 2 1 | 3 1 | 3 | | 0.887085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029331 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= 0.273234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150632 4.098898 2 0.237887 6.473224 3 0.273234 7.435076 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 -7.748928524647887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0292 % Double Excitation Contribution (+/-): 0.0000 % / 1.9708 % ||T1||/||T2|| : 7.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.726178 | | 2 1 | 2 1 | 2 | | 0.558995 | | 2 1 | 3 1 | 3 | | -0.315611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6864 % Double Excitation Contribution (+/-): 0.0000 % / 2.3136 % ||T1||/||T2|| : 6.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.657977 | | 2 1 | 2 1 | 2 | | -0.657851 | | 2 1 | 3 1 | 3 | | 0.213581 | | 2 1 | 4 1 | 4 | | -0.228927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8492 % Double Excitation Contribution (+/-): 0.0000 % / 2.1508 % ||T1||/||T2|| : 6.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.363129 | | 2 1 | 3 1 | 3 | | 0.887085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029331 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= 0.237887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150632 4.098898 2 0.237887 6.473224 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.784275925045924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0292 % Double Excitation Contribution (+/-): 0.0000 % / 1.9708 % ||T1||/||T2|| : 7.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.726178 | | 2 1 | 2 1 | 2 | | 0.558995 | | 2 1 | 3 1 | 3 | | -0.315611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6864 % Double Excitation Contribution (+/-): 0.0000 % / 2.3136 % ||T1||/||T2|| : 6.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.657977 | | 2 1 | 2 1 | 2 | | -0.657851 | | 2 1 | 3 1 | 3 | | 0.213581 | | 2 1 | 4 1 | 4 | | -0.228927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030421 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150632 4.098898 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.871530817693468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0292 % Double Excitation Contribution (+/-): 0.0000 % / 1.9708 % ||T1||/||T2|| : 7.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.726178 | | 2 1 | 2 1 | 2 | | 0.558995 | | 2 1 | 3 1 | 3 | | -0.315611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028077 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.286903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1624106617 4.4194189145 2 0.2416557778 6.5757882167 3 0.2869030029 7.8070278436 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.859751886250517 @@ 3 2 -7.780506770105205 @@ 3 3 -7.735259544994482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5652 % Double Excitation Contribution : 10.4348 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.757330 | | 3 1 | 2 1 | 2 | | 0.512650 | | 3 1 | 3 1 | 3 | | -0.203592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5644 % Double Excitation Contribution : 9.4356 % ||T1||/||T2|| : 3.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.562397 | | 3 1 | 2 1 | 2 | | 0.726225 | | 3 1 | 4 1 | 4 | | 0.229372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5587 % Double Excitation Contribution : 9.4413 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.917565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061453 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= 0.286903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162411 4.419419 2 0.241656 6.575788 3 0.286903 7.807028 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 -7.735259544994481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5652 % Double Excitation Contribution : 10.4348 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.757330 | | 3 1 | 2 1 | 2 | | 0.512650 | | 3 1 | 3 1 | 3 | | -0.203592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5644 % Double Excitation Contribution : 9.4356 % ||T1||/||T2|| : 3.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.562397 | | 3 1 | 2 1 | 2 | | 0.726225 | | 3 1 | 4 1 | 4 | | 0.229372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5587 % Double Excitation Contribution : 9.4413 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.917565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061453 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= 0.241656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162411 4.419419 2 0.241656 6.575788 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.780506770105205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5652 % Double Excitation Contribution : 10.4348 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.757330 | | 3 1 | 2 1 | 2 | | 0.512650 | | 3 1 | 3 1 | 3 | | -0.203592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5644 % Double Excitation Contribution : 9.4356 % ||T1||/||T2|| : 3.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.562397 | | 3 1 | 2 1 | 2 | | 0.726225 | | 3 1 | 4 1 | 4 | | 0.229372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061435 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162411 4.419419 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.859751886250517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5652 % Double Excitation Contribution : 10.4348 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.757330 | | 3 1 | 2 1 | 2 | | 0.512650 | | 3 1 | 3 1 | 3 | | -0.203592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.273234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1506317302 4.0988978854 2 0.2378866229 6.4732242934 3 0.2732340233 7.4350759865 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.871530817693468 @@ 3 2 -7.784275925045922 @@ 3 3 -7.748928524647886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0292 % Double Excitation Contribution (+/-): 0.0000 % / 1.9708 % ||T1||/||T2|| : 7.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.726178 | | 3 1 | 2 1 | 2 | | 0.558995 | | 3 1 | 3 1 | 3 | | -0.315611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6864 % Double Excitation Contribution (+/-): 0.0000 % / 2.3136 % ||T1||/||T2|| : 6.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.657977 | | 3 1 | 2 1 | 2 | | -0.657851 | | 3 1 | 3 1 | 3 | | 0.213581 | | 3 1 | 4 1 | 4 | | -0.228927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8492 % Double Excitation Contribution (+/-): 0.0000 % / 2.1508 % ||T1||/||T2|| : 6.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.363129 | | 3 1 | 3 1 | 3 | | 0.887085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029331 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= 0.273234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150632 4.098898 2 0.237887 6.473224 3 0.273234 7.435076 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 -7.748928524647885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0292 % Double Excitation Contribution (+/-): 0.0000 % / 1.9708 % ||T1||/||T2|| : 7.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.726178 | | 3 1 | 2 1 | 2 | | 0.558995 | | 3 1 | 3 1 | 3 | | -0.315611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6864 % Double Excitation Contribution (+/-): 0.0000 % / 2.3136 % ||T1||/||T2|| : 6.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.657977 | | 3 1 | 2 1 | 2 | | -0.657851 | | 3 1 | 3 1 | 3 | | 0.213581 | | 3 1 | 4 1 | 4 | | -0.228927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8492 % Double Excitation Contribution (+/-): 0.0000 % / 2.1508 % ||T1||/||T2|| : 6.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.363129 | | 3 1 | 3 1 | 3 | | 0.887085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029331 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= 0.237887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150632 4.098898 2 0.237887 6.473224 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.784275925045922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0292 % Double Excitation Contribution (+/-): 0.0000 % / 1.9708 % ||T1||/||T2|| : 7.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.726178 | | 3 1 | 2 1 | 2 | | 0.558995 | | 3 1 | 3 1 | 3 | | -0.315611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6864 % Double Excitation Contribution (+/-): 0.0000 % / 2.3136 % ||T1||/||T2|| : 6.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.657977 | | 3 1 | 2 1 | 2 | | -0.657851 | | 3 1 | 3 1 | 3 | | 0.213581 | | 3 1 | 4 1 | 4 | | -0.228927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030421 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150632 4.098898 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.871530817693468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0292 % Double Excitation Contribution (+/-): 0.0000 % / 1.9708 % ||T1||/||T2|| : 7.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.726178 | | 3 1 | 2 1 | 2 | | 0.558995 | | 3 1 | 3 1 | 3 | | -0.315611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028077 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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= 0.556730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2855311965 7.7696990919 2 0.5328952073 14.5008162282 3 0.5567297634 15.1493874937 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.736631351417690 @@ 4 2 -7.489267340666046 @@ 4 3 -7.465432784493738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4345 % Double Excitation Contribution : 9.5655 % ||T1||/||T2|| : 3.0748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.941980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190194 Printed all double excitations greater than 0.061856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9673 % Double Excitation Contribution : 52.0327 % ||T1||/||T2|| : 0.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.358152 | | 4 1 | 3 1 | 3 | | 0.580233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9050 Printed all single excitations greater than 0.138517 Printed all double excitations greater than 0.144267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8889 % Double Excitation Contribution : 27.1111 % ||T1||/||T2|| : 1.6397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.846838 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.158263 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138115 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.141544 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138115 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107579 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.141543 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107579 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106000 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.115888 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112248 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.107834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.170750 Printed all double excitations greater than 0.104137 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= 0.556730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285531 7.769699 2 0.532895 14.500816 3 0.556730 15.149387 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 -7.465432784493742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4345 % Double Excitation Contribution : 9.5655 % ||T1||/||T2|| : 3.0748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.941980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190194 Printed all double excitations greater than 0.061856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9673 % Double Excitation Contribution : 52.0327 % ||T1||/||T2|| : 0.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.358152 | | 4 1 | 3 1 | 3 | | 0.580233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9050 Printed all single excitations greater than 0.138517 Printed all double excitations greater than 0.144267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8889 % Double Excitation Contribution : 27.1111 % ||T1||/||T2|| : 1.6397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.846838 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.158263 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138115 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.141544 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138115 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107579 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.141543 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107579 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106000 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.115888 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112248 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.107834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.170750 Printed all double excitations greater than 0.104137 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= 0.532895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285531 7.769699 2 0.532895 14.500816 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.489267340666045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4345 % Double Excitation Contribution : 9.5655 % ||T1||/||T2|| : 3.0748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.941980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190194 Printed all double excitations greater than 0.061856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9673 % Double Excitation Contribution : 52.0327 % ||T1||/||T2|| : 0.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.358152 | | 4 1 | 3 1 | 3 | | 0.580233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9050 Printed all single excitations greater than 0.138517 Printed all double excitations greater than 0.144267 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285531 7.769699 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.736631351417689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4345 % Double Excitation Contribution : 9.5655 % ||T1||/||T2|| : 3.0748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.941980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190194 Printed all double excitations greater than 0.061856 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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= 0.565692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2853920530 7.7659128039 2 0.5473539995 14.8942599797 3 0.5656920518 15.3932637649 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.736770494946645 @@ 4 2 -7.474808548402484 @@ 4 3 -7.456470496162435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5806 % Double Excitation Contribution (+/-): 0.0000 % / 2.4194 % ||T1||/||T2|| : 6.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5052 % Double Excitation Contribution (+/-): 0.0000 % / 2.4948 % ||T1||/||T2|| : 6.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.775038 | | 4 1 | 3 1 | 3 | | 0.593637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.031590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6106 % Double Excitation Contribution (+/-): 0.0000 % / 2.3894 % ||T1||/||T2|| : 6.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.597540 | | 4 1 | 3 1 | 3 | | 0.782517 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037312 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037851 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034630 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.035285 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.033428 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.045120 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045796 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.040182 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042471 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.039773 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030915 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= 0.565692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285392 7.765913 2 0.547354 14.894260 3 0.565692 15.393264 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 -7.456470496162434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5806 % Double Excitation Contribution (+/-): 0.0000 % / 2.4194 % ||T1||/||T2|| : 6.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5052 % Double Excitation Contribution (+/-): 0.0000 % / 2.4948 % ||T1||/||T2|| : 6.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.775038 | | 4 1 | 3 1 | 3 | | 0.593637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.031590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6106 % Double Excitation Contribution (+/-): 0.0000 % / 2.3894 % ||T1||/||T2|| : 6.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.597540 | | 4 1 | 3 1 | 3 | | 0.782517 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037312 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037851 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034630 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.035285 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.033428 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.045120 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045796 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.040182 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042471 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.039773 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030915 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= 0.547354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285392 7.765913 2 0.547354 14.894260 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 -7.474808548402488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5806 % Double Excitation Contribution (+/-): 0.0000 % / 2.4194 % ||T1||/||T2|| : 6.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5052 % Double Excitation Contribution (+/-): 0.0000 % / 2.4948 % ||T1||/||T2|| : 6.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.775038 | | 4 1 | 3 1 | 3 | | 0.593637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.031590 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285392 7.765913 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.736770494946645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5806 % Double Excitation Contribution (+/-): 0.0000 % / 2.4194 % ||T1||/||T2|| : 6.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031109 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9851804396 Total MP2 energy: -8.0142018997 Total CC2 energy: -8.0143196295 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1357870 | 3.69495 | 29801.803 | 95.41 | | ^1A1 | 2 | 0.2216391 | 6.03111 | 48644.153 | 95.73 | | ^1A1 | 3 | 0.2370731 | 6.45109 | 52031.523 | 95.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1158011 | 3.15111 | 25415.395 | 99.48 | | ^3A1 | 2 | 0.2062396 | 5.61206 | 45264.354 | 99.25 | | ^3A1 | 3 | 0.2272205 | 6.18298 | 49869.138 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1715245 | 4.66742 | 37645.283 | 94.96 | | ^1B1 | 2 | 0.2485194 | 6.76256 | 54543.711 | 95.24 | | ^1B1 | 3 | 0.2954493 | 8.03958 | 64843.626 | 95.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1573988 | 4.28304 | 34545.034 | 99.36 | | ^3B1 | 2 | 0.2438078 | 6.63435 | 53509.633 | 98.92 | | ^3B1 | 3 | 0.2800190 | 7.61970 | 61457.061 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1715245 | 4.66742 | 37645.283 | 94.96 | | ^1B2 | 2 | 0.2485194 | 6.76256 | 54543.711 | 95.24 | | ^1B2 | 3 | 0.2954493 | 8.03958 | 64843.626 | 95.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1573988 | 4.28304 | 34545.034 | 99.36 | | ^3B2 | 2 | 0.2438078 | 6.63435 | 53509.633 | 98.92 | | ^3B2 | 3 | 0.2800190 | 7.61970 | 61457.061 | 99.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2930330 | 7.97383 | 64313.300 | 95.25 | | ^1A2 | 2 | 0.5555577 | 15.11749 | 121930.826 | 94.50 | | ^1A2 | 3 | 0.5760034 | 15.67385 | 126418.125 | 95.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2941530 | 8.00431 | 64559.119 | 99.06 | | ^3A2 | 2 | 0.5570327 | 15.15763 | 122254.542 | 99.11 | | ^3A2 | 3 | 0.5746433 | 15.63684 | 126119.617 | 99.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8785326239 2 ^1A1 -7.7926805580 3 ^1A1 -7.7772465631 1 ^3A1 -7.8985185703 2 ^3A1 -7.8080800554 3 ^3A1 -7.7870991166 1 ^1B1 -7.8427950988 2 ^1B1 -7.7658001926 3 ^1B1 -7.7188703260 1 ^3B1 -7.8569208713 2 ^3B1 -7.7705118023 3 ^3B1 -7.7343006546 1 ^1B2 -7.8427950988 2 ^1B2 -7.7658001926 3 ^1B2 -7.7188703260 1 ^3B2 -7.8569208713 2 ^3B2 -7.7705118023 3 ^3B2 -7.7343006546 1 ^1A2 -7.7212866725 2 ^1A2 -7.4587619034 3 ^1A2 -7.4383162624 1 ^3A2 -7.7201666376 2 ^3A2 -7.4572869429 3 ^3A2 -7.4396763653 Total SCF energy: -7.9851804396 Total RSTAR energy: -8.0143196295 Total CCSD energy: -8.0221625391 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1263879 | 3.43919 | 27738.948 | 89.65 | | ^1A1 | 2 | 0.2145532 | 5.83829 | 47088.988 | 91.12 | | ^1A1 | 3 | 0.2306310 | 6.27579 | 50617.646 | 91.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1122164 | 3.05356 | 24628.655 | 98.63 | | ^3A1 | 2 | 0.2018945 | 5.49383 | 44310.710 | 98.19 | | ^3A1 | 3 | 0.2223330 | 6.04999 | 48796.454 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1624107 | 4.41942 | 35645.019 | 89.57 | | ^1B1 | 2 | 0.2416558 | 6.57579 | 53037.311 | 90.56 | | ^1B1 | 3 | 0.2869030 | 7.80703 | 62967.929 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1506317 | 4.09890 | 33059.841 | 98.03 | | ^3B1 | 2 | 0.2378866 | 6.47322 | 52210.076 | 97.69 | | ^3B1 | 3 | 0.2732340 | 7.43508 | 59967.933 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1624107 | 4.41942 | 35645.019 | 89.57 | | ^1B2 | 2 | 0.2416558 | 6.57579 | 53037.311 | 90.56 | | ^1B2 | 3 | 0.2869030 | 7.80703 | 62967.929 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1506317 | 4.09890 | 33059.841 | 98.03 | | ^3B2 | 2 | 0.2378866 | 6.47322 | 52210.076 | 97.69 | | ^3B2 | 3 | 0.2732340 | 7.43508 | 59967.933 | 97.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2855312 | 7.76970 | 62666.853 | 90.43 | | ^1A2 | 2 | 0.5328952 | 14.50082 | 116956.977 | 47.97 | | ^1A2 | 3 | 0.5567298 | 15.14939 | 122188.057 | 72.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2853920 | 7.76591 | 62636.313 | 97.58 | | ^3A2 | 2 | 0.5473540 | 14.89426 | 120130.314 | 97.51 | | ^3A2 | 3 | 0.5656920 | 15.39326 | 124155.051 | 97.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8957745922 2 ^1A1 -7.8076093229 3 ^1A1 -7.7915315712 1 ^3A1 -7.9099461289 2 ^3A1 -7.8202680869 3 ^3A1 -7.7998295326 1 ^1B1 -7.8597518826 2 ^1B1 -7.7805067659 3 ^1B1 -7.7352595396 1 ^3B1 -7.8715308188 2 ^3B1 -7.7842759260 3 ^3B1 -7.7489285282 1 ^1B2 -7.8597518826 2 ^1B2 -7.7805067659 3 ^1B2 -7.7352595396 1 ^3B2 -7.8715308188 2 ^3B2 -7.7842759260 3 ^3B2 -7.7489285282 1 ^1A2 -7.7366313470 2 ^1A2 -7.4892673384 3 ^1A2 -7.4654327813 1 ^3A2 -7.7367704971 2 ^3A2 -7.4748085514 3 ^3A2 -7.4564704997 Total SCF energy: -7.9851804396 Total RSTAR energy: -8.0221625391 Total CC3 energy: -8.0221625479 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1263880 | 3.43919 | 27738.953 | 89.65 | | ^1A1 | 2 | 0.2145532 | 5.83829 | 47088.988 | 91.12 | | ^1A1 | 3 | 0.2306310 | 6.27579 | 50617.648 | 91.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1122164 | 3.05356 | 24628.653 | 98.63 | | ^3A1 | 2 | 0.2018945 | 5.49383 | 44310.714 | 98.19 | | ^3A1 | 3 | 0.2223330 | 6.04999 | 48796.456 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1624107 | 4.41942 | 35645.020 | 89.57 | | ^1B1 | 2 | 0.2416558 | 6.57579 | 53037.312 | 90.56 | | ^1B1 | 3 | 0.2869030 | 7.80703 | 62967.930 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1506317 | 4.09890 | 33059.843 | 98.03 | | ^3B1 | 2 | 0.2378866 | 6.47322 | 52210.078 | 97.69 | | ^3B1 | 3 | 0.2732340 | 7.43508 | 59967.936 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1624107 | 4.41942 | 35645.020 | 89.57 | | ^1B2 | 2 | 0.2416558 | 6.57579 | 53037.312 | 90.56 | | ^1B2 | 3 | 0.2869030 | 7.80703 | 62967.930 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1506317 | 4.09890 | 33059.843 | 98.03 | | ^3B2 | 2 | 0.2378866 | 6.47322 | 52210.078 | 97.69 | | ^3B2 | 3 | 0.2732340 | 7.43508 | 59967.936 | 97.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2855312 | 7.76970 | 62666.854 | 90.43 | | ^1A2 | 2 | 0.5328952 | 14.50082 | 116956.978 | 47.97 | | ^1A2 | 3 | 0.5567298 | 15.14939 | 122188.058 | 72.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2853921 | 7.76591 | 62636.315 | 97.58 | | ^3A2 | 2 | 0.5473540 | 14.89426 | 120130.316 | 97.51 | | ^3A2 | 3 | 0.5656921 | 15.39326 | 124155.053 | 97.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8957745762 2 ^1A1 -7.8076093289 3 ^1A1 -7.7915315718 1 ^3A1 -7.9099461491 2 ^3A1 -7.8202680762 3 ^3A1 -7.7998295314 1 ^1B1 -7.8597518863 2 ^1B1 -7.7805067701 3 ^1B1 -7.7352595450 1 ^3B1 -7.8715308177 2 ^3B1 -7.7842759250 3 ^3B1 -7.7489285246 1 ^1B2 -7.8597518863 2 ^1B2 -7.7805067701 3 ^1B2 -7.7352595450 1 ^3B2 -7.8715308177 2 ^3B2 -7.7842759250 3 ^3B2 -7.7489285246 1 ^1A2 -7.7366313514 2 ^1A2 -7.4892673407 3 ^1A2 -7.4654327845 1 ^3A2 -7.7367704949 2 ^3A2 -7.4748085484 3 ^3A2 -7.4564704962 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 805.118 211.809 Date and time (Linux) : Sat Jan 18 07:30:27 2020 Host name : nazare109 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 29 seconds Total wall time used in DALTON: 3 minutes 33 seconds Date and time (Linux) : Sat Jan 18 07:30:27 2020 Host name : nazare109