************************************************************************ *************** 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 : nazare108 * 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 2.900 ******************************************************************* *********** 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 -0.36425155 Isotope 1 1 : 0.00000000 0.00000000 2.53574845 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 -0.3642515482 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.075351 0.000000 1.000000 0.000000 IC 2.075351 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 243514.95 MHz ( 8.122785 cm-1) @ Nuclear repulsion energy : 1.034482758621 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 1.44299381 3.66772418 12.23421098 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 2.40 seconds Total CPU time used in HERMIT: 2.70 seconds Total wall time used in HERMIT: 0.70 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 -2.484879 -0.581161 -0.168838 -0.069122 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 : nazare108 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 0.85 seconds WALL time used in FORMSUP is 0.29 seconds @ 1 -7.94089545634 7.38D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.961894 @ MULPOP Li 0.63; H -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98328124700 1.52D-01 -4.24D-02 2 0 0 0 Virial theorem: -V/T = 1.990832 @ MULPOP Li 0.39; H -0.39; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98646026895 2.35D-02 -3.18D-03 2 0 0 0 Virial theorem: -V/T = 1.995901 @ MULPOP Li 0.28; H -0.28; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98657551883 3.25D-03 -1.15D-04 2 0 0 0 Virial theorem: -V/T = 1.996322 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 5 -7.98657885776 5.09D-04 -3.34D-06 2 0 0 0 Virial theorem: -V/T = 1.996275 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 6 -7.98657895252 6.60D-05 -9.48D-08 2 0 0 0 Virial theorem: -V/T = 1.996266 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 7 -7.98657895446 1.92D-05 -1.94D-09 2 0 0 0 Virial theorem: -V/T = 1.996264 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 8 -7.98657895469 3.50D-06 -2.31D-10 2 0 0 0 Virial theorem: -V/T = 1.996264 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 9 -7.98657895469 2.73D-07 -7.10D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.986578954694 2.73D-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 -2.43986970 -0.30495865 -0.00375792 0.05252713 0.05737696 0.14342597 0.16778259 0.17723261 0.21964654 0.33883791 0.39333752 0.41698068 0.45710249 0.50750685 0.54483368 0.67056617 0.76671484 0.81448459 0.96726369 0.99389222 1.23790962 1.24117419 2 B1 0.02966938 0.10036052 0.17513336 0.28105069 0.45802841 0.48835942 0.49161420 0.65685502 0.97581601 1.01199970 1.24403179 1.28827724 1.34639651 1.45786447 1.50788081 1.97569372 2.37203142 3.19714291 4.32039093 4.95213521 3 B2 0.02966938 0.10036052 0.17513336 0.28105069 0.45802841 0.48835942 0.49161420 0.65685502 0.97581601 1.01199970 1.24403179 1.28827724 1.34639651 1.45786447 1.50788081 1.97569372 2.37203142 3.19714291 4.32039093 4.95213521 4 A2 0.16778259 0.45710249 0.50750685 0.99389222 1.23790962 1.24117419 1.35713500 1.97293052 2.63101711 6.34657009 8.57257835 E(LUMO) : -0.00375792 au (symmetry 1) - E(HOMO) : -0.30495865 au (symmetry 1) ------------------------------------------ gap : 0.30120073 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.340 0.416 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.986578954694 @ Nuclear repulsion: 1.034482758621 @ Electronic energy: -9.021061713314 @ Final gradient norm: 0.000000273144 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare108 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 1.0025 -0.0068 -0.0054 -0.0579 0.0007 -0.0429 -0.0000 2 Li :s 0.0100 0.1895 -0.0922 0.0029 0.0771 -0.0794 -0.0000 3 Li :s 0.0202 0.0695 -9.0671 -34.7399 -11.2926 -27.2819 -0.0000 4 Li :s -0.0068 0.3956 15.8874 62.0750 19.0910 47.0722 0.0000 5 Li :s 0.0004 0.0239 -2.3449 -6.5523 -1.5736 -3.4119 -0.0000 6 Li :pz -0.0218 0.0695 0.0333 -0.0171 -0.0396 0.0052 -0.0000 7 Li :pz 0.0261 0.1576 0.0052 0.0350 -0.4764 -0.1219 -0.0000 8 Li :pz 0.0017 0.0643 -0.0012 0.0053 -1.7945 0.8978 0.0000 9 Li :pz -0.0005 0.0065 0.5022 -0.3636 1.5755 -0.5645 -0.0000 10 Li :dxx -0.0003 -0.0041 0.0293 0.0461 0.0568 0.2036 -0.4027 11 Li :dyy -0.0003 -0.0041 0.0293 0.0461 0.0568 0.2036 0.4027 12 Li :dzz -0.0037 0.0136 -0.0179 0.1276 -0.1478 -0.2690 -0.0000 13 Li :dxx -0.0050 -0.0160 -0.1360 -0.2492 -0.2386 -0.9512 1.8065 14 Li :dyy -0.0050 -0.0160 -0.1360 -0.2492 -0.2386 -0.9512 -1.8065 15 Li :dzz -0.0056 -0.0082 0.0118 -0.5443 0.2793 1.2875 0.0000 16 Li :dxx 0.0007 -0.0364 -1.7159 -6.8384 -2.0224 -4.9742 -0.9031 17 Li :dyy 0.0007 -0.0364 -1.7159 -6.8384 -2.0224 -4.9742 0.9031 18 Li :dzz 0.0000 -0.0226 -1.8189 -6.6510 -2.3886 -6.2941 -0.0000 19 Li :fxxz -0.0017 -0.0027 0.0025 -0.0033 0.0060 0.0086 -0.0138 20 Li :fyyz -0.0017 -0.0027 0.0025 -0.0033 0.0060 0.0086 0.0138 21 Li :fzzz -0.0037 0.0050 -0.0058 0.0036 -0.0444 0.0186 0.0000 22 Li :fxxz -0.0024 -0.0058 0.0145 -0.0133 0.1000 -0.0804 0.0427 23 Li :fyyz -0.0024 -0.0058 0.0145 -0.0133 0.1000 -0.0804 -0.0427 24 Li :fzzz -0.0029 -0.0026 0.0060 -0.0059 0.0484 -0.0596 -0.0000 25 Li :g500 0.0003 0.0002 0.0070 0.0041 0.0163 0.0608 -0.1376 26 Li :g500 0.0006 0.0004 0.0140 0.0082 0.0327 0.1215 0.0000 27 Li :g500 0.0006 0.0008 0.0013 0.0322 -0.0133 -0.0470 -0.1374 28 Li :g500 0.0003 0.0002 0.0070 0.0041 0.0163 0.0608 0.1376 29 Li :g500 0.0006 0.0008 0.0013 0.0322 -0.0133 -0.0470 0.1374 30 Li :g500 -0.0002 0.0024 -0.0084 0.0301 -0.0461 -0.1058 -0.0000 31 H :s 0.0087 0.7786 0.1215 0.0245 -0.1336 -0.1679 0.0000 32 H :s -0.0011 -0.0310 -0.0045 0.0030 -0.0071 0.0603 0.0000 33 H :s 0.0138 -0.1499 0.0567 -0.0741 0.4621 -0.3002 -0.0000 34 H :s 0.0011 0.0259 0.1480 -0.1378 0.8251 0.6435 0.0000 36 H :pz -0.0051 -0.0126 -0.0064 -0.0095 0.0161 -0.0296 0.0000 37 H :pz -0.0064 0.0078 -0.0350 0.0338 -0.2388 0.0645 0.0000 41 H :dxx -0.0003 0.0023 0.0006 0.0010 -0.0001 0.0142 -0.0004 42 H :dyy -0.0003 0.0023 0.0006 0.0010 -0.0001 0.0142 0.0004 43 H :dzz 0.0008 0.0032 0.0019 -0.0014 0.0102 -0.0021 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0774 -0.0524 0.0558 0.0217 0.0156 2 Li :s 0.3223 -0.0571 0.0575 0.2128 0.2593 3 Li :s 61.4104 0.5981 30.8039 -51.0205 -44.9892 4 Li :s -104.9717 4.8320 -47.2483 91.2801 77.2454 5 Li :s 6.8889 -0.6168 2.2272 -4.5362 -3.6626 6 Li :pz -0.0266 -0.0598 0.0903 -0.0102 0.0099 7 Li :pz -0.0427 1.2086 1.6473 0.2160 -0.2246 8 Li :pz 0.6703 4.7431 1.5335 1.2811 -1.0810 9 Li :pz -0.2621 -1.2186 0.0727 -0.1273 0.2507 10 Li :dxx 0.0016 -0.1429 -0.0608 0.1069 -0.5014 11 Li :dyy 0.0016 -0.1429 -0.0608 0.1069 -0.5014 12 Li :dzz -0.1589 0.4955 0.0665 -0.8357 0.5188 13 Li :dxx 0.0407 0.5851 0.3799 -0.5920 2.2749 14 Li :dyy 0.0407 0.5851 0.3799 -0.5920 2.2749 15 Li :dzz 1.0319 -1.3291 -0.8785 3.3602 -2.6834 16 Li :dxx 12.3223 -0.7332 5.7476 -11.0724 -10.0899 17 Li :dyy 12.3223 -0.7332 5.7476 -11.0724 -10.0899 18 Li :dzz 11.8516 1.3249 7.7729 -11.1589 -9.2199 19 Li :fxxz 0.0008 -0.0117 -0.0110 0.0058 -0.0139 20 Li :fyyz 0.0008 -0.0117 -0.0110 0.0058 -0.0139 21 Li :fzzz 0.0323 0.0876 -0.1169 -0.0798 -0.0224 22 Li :fxxz -0.0873 -0.2422 0.2408 0.1129 0.0819 23 Li :fyyz -0.0873 -0.2422 0.2408 0.1129 0.0819 24 Li :fzzz -0.0496 -0.0573 0.2988 0.0808 0.0938 25 Li :g500 0.0193 -0.0502 -0.0142 0.0335 -0.1806 26 Li :g500 0.0386 -0.1005 -0.0283 0.0671 -0.3612 27 Li :g500 -0.0323 0.0624 0.0543 -0.2363 0.0065 28 Li :g500 0.0193 -0.0502 -0.0142 0.0335 -0.1806 29 Li :g500 -0.0323 0.0624 0.0543 -0.2363 0.0065 30 Li :g500 -0.0414 0.1517 0.0498 -0.2953 0.1867 31 H :s -0.0346 -0.3940 -0.2882 0.1392 -0.1753 32 H :s 0.0220 -0.0175 -0.1662 -0.0450 -0.0082 33 H :s -0.3440 -0.5431 1.8558 1.2271 -0.1024 34 H :s -0.1440 -5.9068 -7.9363 -4.0549 1.4485 35 H :pz -0.0038 0.0872 0.1783 0.1550 -0.0624 36 H :pz 0.0086 -0.3297 -0.6778 -0.5791 0.2197 37 H :pz 0.1270 0.7497 0.0411 -0.0091 -0.2003 41 H :dxx 0.0038 -0.0269 -0.0708 -0.0274 0.0060 42 H :dyy 0.0038 -0.0269 -0.0708 -0.0274 0.0060 43 H :dzz -0.0048 -0.0511 -0.0427 -0.0344 0.0267 44 H :fxxz -0.0010 0.0320 0.0673 0.0587 -0.0233 45 H :fyyz -0.0010 0.0320 0.0673 0.0587 -0.0233 46 H :fzzz -0.0014 0.0318 0.0679 0.0604 -0.0236 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0196 0.0701 0.0257 -0.1017 -0.0254 0.0000 0.0245 2 Li :px 0.1770 -0.2871 0.0515 -1.6702 -0.1505 0.0000 0.1315 3 Li :px -0.4586 2.1178 0.2684 2.8235 0.1542 -0.0000 0.0143 4 Li :px 1.2182 -1.3343 -0.1044 -0.9778 -0.0437 0.0000 -0.0104 5 Li :dxz -0.0892 -0.1011 0.8036 -0.0899 1.5820 -0.0000 -0.9921 6 Li :dxz 0.3919 0.4267 -3.6066 0.5104 -7.2753 0.0000 4.7119 7 Li :dxz -0.1936 -0.3153 1.7589 -0.0707 1.5999 -0.0000 -0.8861 8 Li :fxxx -0.0087 0.0295 -0.0040 0.0753 0.0344 0.0815 0.0618 9 Li :fxyy -0.0087 0.0295 -0.0040 0.0753 0.0344 -0.2445 0.0618 10 Li :fxzz -0.0107 0.0274 0.0278 0.0906 -0.1058 0.0000 -0.2150 11 Li :fxxx 0.0220 -0.0658 0.0136 -0.1909 -0.1173 -0.2627 -0.1981 12 Li :fxyy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 0.7882 -0.1981 13 Li :fxzz 0.0266 -0.0577 -0.0850 -0.2342 0.4778 -0.0000 0.7617 14 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 0.0067 -0.3442 15 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 -0.0201 -0.3442 16 Li :g500 -0.0305 -0.0330 0.2728 -0.0346 0.5583 -0.0000 -0.3363 17 H :px -0.0023 0.0040 0.0212 0.0132 -0.0648 -0.0000 -0.1689 18 H :px 0.0109 -0.0098 -0.0713 -0.0561 0.2327 0.0000 0.6604 19 H :px 0.0005 0.0135 0.0590 0.0200 -0.2060 -0.0000 -0.4117 21 H :dxz -0.0021 0.0009 0.0079 0.0098 -0.0039 0.0000 -0.0308 22 H :fxxx -0.0009 0.0013 0.0072 0.0054 -0.0249 -0.0001 -0.0648 23 H :fxyy -0.0009 0.0013 0.0072 0.0054 -0.0249 0.0002 -0.0648 24 H :fxzz -0.0010 0.0011 0.0078 0.0045 -0.0200 -0.0000 -0.0615 Orbital 8 9 10 1 Li :px 0.3391 0.0020 -0.0538 2 Li :px -0.1887 -0.5600 -0.6749 3 Li :px 2.3592 0.1742 0.0246 4 Li :px -0.6385 -0.0355 -0.0039 5 Li :dxz -0.1306 2.2218 -2.2097 6 Li :dxz 0.2805 -9.1462 7.5461 7 Li :dxz -0.0192 1.0051 -1.0590 8 Li :fxxx 0.1724 0.0014 -0.0100 9 Li :fxyy 0.1724 0.0014 -0.0100 10 Li :fxzz 0.1889 -0.0646 0.0723 11 Li :fxxx -0.4773 0.0678 0.1111 12 Li :fxyy -0.4773 0.0678 0.1111 13 Li :fxzz -0.5186 -0.4952 -0.4081 14 Li :g500 -0.0349 0.7427 -0.7877 15 Li :g500 -0.0349 0.7427 -0.7877 16 Li :g500 -0.0354 0.7641 -0.7820 17 H :px 0.0390 0.8634 0.6490 18 H :px -0.1458 -3.1781 -2.4058 19 H :px 0.0853 2.3760 1.8884 21 H :dxz 0.0133 -0.0066 -0.0251 22 H :fxxx 0.0147 0.3183 0.2417 23 H :fxyy 0.0147 0.3183 0.2417 24 H :fxzz 0.0138 0.3229 0.2390 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0196 0.0701 0.0257 -0.1017 -0.0254 -0.0000 0.0245 2 Li :py 0.1770 -0.2871 0.0515 -1.6702 -0.1505 0.0000 0.1315 3 Li :py -0.4586 2.1178 0.2684 2.8235 0.1542 -0.0000 0.0143 4 Li :py 1.2182 -1.3343 -0.1044 -0.9778 -0.0437 0.0000 -0.0104 5 Li :dyz -0.0892 -0.1011 0.8036 -0.0899 1.5820 -0.0000 -0.9921 6 Li :dyz 0.3919 0.4267 -3.6066 0.5104 -7.2753 0.0000 4.7119 7 Li :dyz -0.1936 -0.3153 1.7589 -0.0707 1.5999 0.0000 -0.8861 8 Li :fxxy -0.0087 0.0295 -0.0040 0.0753 0.0344 -0.2445 0.0618 9 Li :fyyy -0.0087 0.0295 -0.0040 0.0753 0.0344 0.0815 0.0618 10 Li :fyzz -0.0107 0.0274 0.0278 0.0906 -0.1058 -0.0000 -0.2150 11 Li :fxxy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 0.7882 -0.1981 12 Li :fyyy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 -0.2627 -0.1981 13 Li :fyzz 0.0266 -0.0577 -0.0850 -0.2342 0.4778 -0.0000 0.7617 14 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 -0.0201 -0.3442 15 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 0.0067 -0.3442 16 Li :g500 -0.0305 -0.0330 0.2728 -0.0346 0.5583 -0.0000 -0.3363 17 H :py -0.0023 0.0040 0.0212 0.0132 -0.0648 -0.0000 -0.1689 18 H :py 0.0109 -0.0098 -0.0713 -0.0561 0.2327 -0.0000 0.6604 19 H :py 0.0005 0.0135 0.0590 0.0200 -0.2060 -0.0000 -0.4117 21 H :dyz -0.0021 0.0009 0.0079 0.0098 -0.0039 -0.0000 -0.0308 22 H :fxxy -0.0009 0.0013 0.0072 0.0054 -0.0249 0.0002 -0.0648 23 H :fyyy -0.0009 0.0013 0.0072 0.0054 -0.0249 -0.0001 -0.0648 24 H :fyzz -0.0010 0.0011 0.0078 0.0045 -0.0200 -0.0000 -0.0615 Orbital 8 9 10 1 Li :py 0.3391 0.0020 -0.0538 2 Li :py -0.1887 -0.5600 -0.6749 3 Li :py 2.3592 0.1742 0.0246 4 Li :py -0.6385 -0.0355 -0.0039 5 Li :dyz -0.1306 2.2218 -2.2097 6 Li :dyz 0.2805 -9.1462 7.5461 7 Li :dyz -0.0192 1.0051 -1.0590 8 Li :fxxy 0.1724 0.0014 -0.0100 9 Li :fyyy 0.1724 0.0014 -0.0100 10 Li :fyzz 0.1889 -0.0646 0.0723 11 Li :fxxy -0.4773 0.0678 0.1111 12 Li :fyyy -0.4773 0.0678 0.1111 13 Li :fyzz -0.5186 -0.4952 -0.4081 14 Li :g500 -0.0349 0.7427 -0.7877 15 Li :g500 -0.0349 0.7427 -0.7877 16 Li :g500 -0.0354 0.7641 -0.7820 17 H :py 0.0390 0.8634 0.6490 18 H :py -0.1458 -3.1781 -2.4058 19 H :py 0.0853 2.3760 1.8884 21 H :dyz 0.0133 -0.0066 -0.0251 22 H :fxxy 0.0147 0.3183 0.2417 23 H :fyyy 0.0147 0.3183 0.2417 24 H :fyzz 0.0138 0.3229 0.2390 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8054 -1.6844 -0.8084 3.0925 -0.0876 0.0000 0.2388 2 Li :dxy 3.6130 7.7954 3.8082 -11.5096 0.3471 -0.0000 -0.8662 3 Li :dxy -1.8062 -1.6608 -0.7426 1.4439 -0.0404 0.0000 0.0913 4 Li :fxyz -0.0275 0.1569 -0.3675 -0.1453 -0.3901 0.0000 1.5392 5 Li :fxyz 0.0854 -0.5880 1.1417 0.0830 0.3060 0.0000 -0.9822 6 Li :g500 -0.2752 -0.5879 -0.2805 1.0738 -0.1402 0.2887 0.0576 7 Li :g500 -0.2752 -0.5879 -0.2805 1.0738 -0.1402 -0.2887 0.0576 8 Li :g500 -0.2749 -0.5779 -0.3113 1.0809 0.6192 0.0000 0.2480 9 H :dxy 0.0001 -0.0008 0.0017 0.0007 0.0108 -0.0000 0.0002 10 H :dxy -0.0007 0.0040 -0.0002 -0.0033 -0.0674 0.0000 0.0047 11 H :fxyz -0.0004 0.0016 -0.0048 0.0001 0.0170 -0.0000 0.0139 Orbital 8 9 10 1 Li :dxy -0.8237 -0.1152 0.1178 2 Li :dxy 9.9272 0.3027 -0.1983 3 Li :dxy -0.9589 -0.0165 0.0225 4 Li :fxyz 0.0010 -0.4100 0.2195 5 Li :fxyz -0.0074 0.0180 -0.1228 6 Li :g500 -1.0961 0.0018 0.0063 7 Li :g500 -1.0961 0.0018 0.0063 8 Li :g500 -1.1019 -0.3608 0.0886 9 H :dxy -0.0019 -0.1554 -0.0582 10 H :dxy 0.0163 1.2902 -0.0830 11 H :fxyz -0.0027 0.0093 1.0140 Total CPU time used in SIRIUS : 1.44 seconds Total wall time used in SIRIUS : 0.44 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare108 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 -2.4399 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 : -8.0157943638761662 Iter. 1: Coupled cluster CC2 energy : -8.0157907274306162 Iter. 2: Coupled cluster CC2 energy : -8.0158784165520007 Iter. 3: Coupled cluster CC2 energy : -8.0158831669633006 Iter. 4: Coupled cluster CC2 energy : -8.0158814389273036 Iter. 5: Coupled cluster CC2 energy : -8.0158818490902899 Iter. 6: Coupled cluster CC2 energy : -8.0158819619216057 Iter. 7: Coupled cluster CC2 energy : -8.0158819439887257 Iter. 8: Coupled cluster CC2 energy : -8.0158819454672727 CC2 energy converged to within 0.10D-07 is -8.015881945467 Final 2-norm of the CC vector function: 2.48554838D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9865789547 Total MP2 energy: -8.0157943639 Total CC2 energy: -8.0158819455 +--------------------------------------------+ ! 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 0.1466957783 3.9917951845 2 0.2308107948 6.2806812160 3 0.2474568545 6.7336435430 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.869186167195957 @@ 1 2 -7.785071150707241 @@ 1 3 -7.768425090974453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8250 % Double Excitation Contribution : 4.1750 % ||T1||/||T2|| : 4.7908 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 | | 0.858435 | | 1 1 | 2 1 | 2 | | -0.281853 | | 1 1 | 3 1 | 3 | | -0.329984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.079046 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.105665 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.059553 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.064482 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.046699 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.042655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195781 Printed all double excitations greater than 0.040866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6362 % Double Excitation Contribution : 4.3638 % ||T1||/||T2|| : 4.6814 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 | | 0.207904 | | 1 1 | 2 1 | 2 | | 0.875027 | | 1 1 | 3 1 | 3 | | -0.289944 | | 1 1 | 6 1 | 6 | | 0.208081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079574 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.092075 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.060582 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.081312 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2236 % Double Excitation Contribution : 3.7764 % ||T1||/||T2|| : 5.0478 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 | | 0.418427 | | 1 1 | 3 1 | 3 | | 0.843054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048839 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.081298 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.063723 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.077447 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.052109 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.039702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038866 -------------------------- 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 0.1281478087 3.4870792571 2 0.2151526098 5.8546003299 3 0.2406538721 6.5485249755 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.887734136806801 @@ 1 2 -7.800729335634736 @@ 1 3 -7.775228073359924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4867 % Double Excitation Contribution (+/-): 0.0000 % / 0.5133 % ||T1||/||T2|| : 13.9222 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 | | 0.814490 | | 1 1 | 3 1 | 3 | | -0.438849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.019757 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025555 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.026462 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.022285 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.019903 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.015136 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.019983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2781 % Double Excitation Contribution (+/-): 0.0000 % / 0.7219 % ||T1||/||T2|| : 11.7274 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 | | 0.748382 | | 1 1 | 3 1 | 3 | | -0.470372 | | 1 1 | 4 1 | 4 | | -0.220075 | | 1 1 | 7 1 | 7 | | -0.281385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029850 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025153 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027190 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.025227 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.029654 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.024928 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.017004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8880 % Double Excitation Contribution (+/-): 0.0000 % / 1.1120 % ||T1||/||T2|| : 9.4303 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 | | 0.546971 | | 1 1 | 2 1 | 2 | | 0.484065 | | 1 1 | 3 1 | 3 | | 0.560804 | | 1 1 | 6 1 | 6 | | 0.278317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.058477 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.030256 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.031024 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021173 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021090 ******************************************************************************* -------------------------- 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 0.1820732031 4.9544638837 2 0.2594432943 7.0598111623 3 0.3058290507 8.3220318006 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.833808742375247 @@ 2 2 -7.756438651150931 @@ 2 3 -7.710052894787049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3278 % Double Excitation Contribution : 4.6722 % ||T1||/||T2|| : 4.5170 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 | | 0.780193 | | 2 1 | 2 1 | 2 | | 0.534907 | | 2 1 | 3 1 | 3 | | 0.197619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.076269 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.076780 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.064832 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.063652 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049333 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.053457 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.050044 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195272 Printed all double excitations greater than 0.043231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4919 % Double Excitation Contribution : 4.5081 % ||T1||/||T2|| : 4.6024 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 | | -0.574599 | | 2 1 | 2 1 | 2 | | 0.747138 | | 2 1 | 4 1 | 4 | | -0.240179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057406 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.060466 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.045485 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058027 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042596 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.066466 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071627 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.056877 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059098 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.045986 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.042732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9268 % Double Excitation Contribution : 4.0732 % ||T1||/||T2|| : 4.8529 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 | | 0.948635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.065886 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.077880 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.065341 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.087955 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.061392 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.042082 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.048637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195884 Printed all double excitations greater than 0.040364 ******************************************************************************* -------------------------- 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 0.1652828533 4.4975752254 2 0.2532871993 6.8922952955 3 0.2922901543 7.9536196907 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.850599092134113 @@ 2 2 -7.762594746170381 @@ 2 3 -7.723591791119894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4154 % Double Excitation Contribution (+/-): 0.0000 % / 0.5846 % ||T1||/||T2|| : 13.0408 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 | | 0.699321 | | 2 1 | 2 1 | 2 | | 0.583325 | | 2 1 | 3 1 | 3 | | 0.328890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.024164 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026864 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021142 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025345 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.019541 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.015991 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016819 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.015760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9600 % Double Excitation Contribution (+/-): 0.0000 % / 1.0400 % ||T1||/||T2|| : 9.7546 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 | | 0.698452 | | 2 1 | 2 1 | 2 | | -0.610623 | | 2 1 | 3 1 | 3 | | -0.235993 | | 2 1 | 4 1 | 4 | | 0.238317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034509 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038566 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029323 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035190 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027044 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025203 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025187 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020542 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.022563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1727 % Double Excitation Contribution (+/-): 0.0000 % / 0.8273 % ||T1||/||T2|| : 10.9490 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 | | -0.413543 | | 2 1 | 3 1 | 3 | | 0.875613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.018322 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.021375 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018762 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021519 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.033683 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033960 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.025925 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.027350 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018191 ******************************************************************************* -------------------------- 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 0.1820732031 4.9544638837 2 0.2594432943 7.0598111623 3 0.3058290507 8.3220318006 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.833808742375246 @@ 3 2 -7.756438651150924 @@ 3 3 -7.710052894787052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3278 % Double Excitation Contribution : 4.6722 % ||T1||/||T2|| : 4.5170 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 | | 0.780193 | | 3 1 | 2 1 | 2 | | 0.534907 | | 3 1 | 3 1 | 3 | | 0.197619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.076269 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.076780 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.064832 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.063652 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049333 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.053457 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.050044 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195272 Printed all double excitations greater than 0.043231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4919 % Double Excitation Contribution : 4.5081 % ||T1||/||T2|| : 4.6024 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 | | -0.574599 | | 3 1 | 2 1 | 2 | | 0.747138 | | 3 1 | 4 1 | 4 | | -0.240179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057406 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.060466 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.045485 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058027 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042596 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.066466 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071627 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.056877 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059098 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.045986 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.042732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9268 % Double Excitation Contribution : 4.0732 % ||T1||/||T2|| : 4.8529 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 | | 0.948635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.065886 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.077880 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.065341 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.087955 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.061392 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.042082 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.048637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195884 Printed all double excitations greater than 0.040364 ******************************************************************************* -------------------------- 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 0.1652828533 4.4975752254 2 0.2532871993 6.8922952955 3 0.2922901543 7.9536196907 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.850599092134110 @@ 3 2 -7.762594746170379 @@ 3 3 -7.723591791119896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4154 % Double Excitation Contribution (+/-): 0.0000 % / 0.5846 % ||T1||/||T2|| : 13.0408 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 | | 0.699321 | | 3 1 | 2 1 | 2 | | 0.583325 | | 3 1 | 3 1 | 3 | | 0.328890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.024164 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026864 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021142 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025345 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.019541 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.015991 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016819 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.015760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9600 % Double Excitation Contribution (+/-): 0.0000 % / 1.0400 % ||T1||/||T2|| : 9.7546 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 | | 0.698452 | | 3 1 | 2 1 | 2 | | -0.610623 | | 3 1 | 3 1 | 3 | | -0.235993 | | 3 1 | 4 1 | 4 | | 0.238317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034509 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038566 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029323 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035190 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027044 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025203 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025187 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020542 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.022563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1727 % Double Excitation Contribution (+/-): 0.0000 % / 0.8273 % ||T1||/||T2|| : 10.9490 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 | | -0.413543 | | 3 1 | 3 1 | 3 | | 0.875613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.018322 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.021375 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018762 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021519 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.033683 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033960 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.025925 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.027350 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018191 ******************************************************************************* -------------------------- 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. 36 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3035786225 8.2607945341 2 0.5655165154 15.3884871777 3 0.5864522575 15.9581776988 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.712303322992984 @@ 4 2 -7.450365430063350 @@ 4 3 -7.429429687999128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5077 % Double Excitation Contribution : 4.4923 % ||T1||/||T2|| : 4.6109 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 | | 0.967794 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.086177 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.089468 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.078359 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.077244 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.061129 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043897 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.045194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8798 % Double Excitation Contribution : 5.1202 % ||T1||/||T2|| : 4.3047 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 | | 0.797144 | | 4 1 | 3 1 | 3 | | 0.539200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.047938 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.067675 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.069843 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.059175 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.056996 | | 4 1 1 1 | 10 5 1 1 | 10 5 | 630 | -0.045512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194813 Printed all double excitations greater than 0.045256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4208 % Double Excitation Contribution : 4.5792 % ||T1||/||T2|| : 4.5648 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 | | 0.553192 | | 4 1 | 3 1 | 3 | | -0.801165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.048462 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.053657 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.053307 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.051641 | | 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.056463 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.051547 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.058508 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.043728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042798 ******************************************************************************* -------------------------- 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 0.3045275017 8.2866148508 2 0.5660209101 15.4022124547 3 0.5851118383 15.9217030375 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.711354443783104 @@ 4 2 -7.449861035399047 @@ 4 3 -7.430770107179097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1085 % Double Excitation Contribution (+/-): 0.0000 % / 0.8915 % ||T1||/||T2|| : 10.5439 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 | | 0.984921 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.038467 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.041423 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.033279 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038152 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.029305 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022863 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.019743 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.023525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1882 % Double Excitation Contribution (+/-): 0.0000 % / 0.8118 % ||T1||/||T2|| : 11.0535 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 | | -0.734370 | | 4 1 | 3 1 | 3 | | -0.654247 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.028166 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029269 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.025032 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025074 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019192 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.018478 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.020085 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.019221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1707 % Double Excitation Contribution (+/-): 0.0000 % / 0.8293 % ||T1||/||T2|| : 10.9353 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 | | -0.661708 | | 4 1 | 3 1 | 3 | | 0.740070 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.027763 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.028875 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.023963 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024807 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018878 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.024217 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.025597 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.020387 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.022436 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.018769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018213 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 : -8.0158819454672727 Iter. 1: Coupled cluster CCSD energy : -8.0206462980787361 Iter. 2: Coupled cluster CCSD energy : -8.0232850124380040 Iter. 3: Coupled cluster CCSD energy : -8.0233626187362042 Iter. 4: Coupled cluster CCSD energy : -8.0233936792745286 Iter. 5: Coupled cluster CCSD energy : -8.0234051618881956 Iter. 6: Coupled cluster CCSD energy : -8.0234049947980939 Iter. 7: Coupled cluster CCSD energy : -8.0234043270848421 Iter. 8: Coupled cluster CCSD energy : -8.0234056903914599 Iter. 9: Coupled cluster CCSD energy : -8.0234056908917069 CCSD energy converged to within 0.10D-07 is -8.023405690892 Final 2-norm of the CC vector function: 7.02303590D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9865789547 Total RSTAR energy: -8.0158819455 Total CCSD energy: -8.0234056909 +--------------------------------------------+ ! 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 0.1375883001 3.7439680957 2 0.2237403764 6.0882853456 3 0.2413513601 6.5675045893 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.885817390831822 @@ 1 2 -7.799665314487329 @@ 1 3 -7.782054330789287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6771 % Double Excitation Contribution : 9.3229 % ||T1||/||T2|| : 3.1187 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 | | 0.829013 | | 1 1 | 2 1 | 2 | | -0.273838 | | 1 1 | 3 1 | 3 | | -0.332234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092077 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138917 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.091376 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103139 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071263 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078207 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190449 Printed all double excitations greater than 0.061067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2207 % Double Excitation Contribution : 8.7793 % ||T1||/||T2|| : 3.2234 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 | | 0.845925 | | 1 1 | 3 1 | 3 | | -0.315485 | | 1 1 | 6 1 | 6 | | 0.204122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094064 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.110187 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.083705 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112055 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086721 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066672 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.064434 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.073815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191019 Printed all double excitations greater than 0.059260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3495 % Double Excitation Contribution : 7.6505 % ||T1||/||T2|| : 3.4743 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 | | 0.438927 | | 1 1 | 3 1 | 3 | | 0.801109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.098128 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.086230 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113390 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.075247 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.071363 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.059197 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.069167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055319 -------------------------- 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 0.1244746293 3.3871269630 2 0.2107434183 5.7346201261 3 0.2356776038 6.4131138270 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.898931061565532 @@ 1 2 -7.812662272552632 @@ 1 3 -7.787728087080901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.0000 % / 1.2982 % ||T1||/||T2|| : 8.7194 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 | | 0.819690 | | 1 1 | 2 1 | 2 | | -0.213640 | | 1 1 | 3 1 | 3 | | -0.425532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026748 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035532 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041886 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034881 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031920 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.027363 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3189 % Double Excitation Contribution (+/-): 0.0000 % / 1.6811 % ||T1||/||T2|| : 7.6476 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 | | 0.759406 | | 1 1 | 3 1 | 3 | | -0.467889 | | 1 1 | 4 1 | 4 | | -0.215895 | | 1 1 | 7 1 | 7 | | -0.271183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029316 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042238 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036120 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037792 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.028677 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.028627 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8825 % Double Excitation Contribution (+/-): 0.0000 % / 2.1175 % ||T1||/||T2|| : 6.7989 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 | | 0.539591 | | 1 1 | 2 1 | 2 | | 0.445578 | | 1 1 | 3 1 | 3 | | 0.592219 | | 1 1 | 6 1 | 6 | | 0.273452 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.066849 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036967 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043007 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.029525 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030579 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029103 ******************************************************************************* -------------------------- 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 0.1732919214 4.7155130540 2 0.2528595287 6.8806577874 3 0.2974514826 8.0940665781 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.850113769480179 @@ 2 2 -7.770546162163600 @@ 2 3 -7.725954208247131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.747435 | | 2 1 | 2 1 | 2 | | 0.532224 | | 2 1 | 3 1 | 3 | | 0.204493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | -0.582131 | | 2 1 | 2 1 | 2 | | 0.712477 | | 2 1 | 4 1 | 4 | | -0.239094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2074 % Double Excitation Contribution : 8.7926 % ||T1||/||T2|| : 3.2207 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 | | 0.920157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191005 Printed all double excitations greater than 0.059305 ******************************************************************************* -------------------------- 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 0.1592082262 4.3322762119 2 0.2477878085 6.7426492601 3 0.2854052692 7.7662724364 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.864197464714416 @@ 2 2 -7.775617882375113 @@ 2 3 -7.738000421666339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2717 % Double Excitation Contribution (+/-): 0.0000 % / 1.7283 % ||T1||/||T2|| : 7.5407 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 | | 0.699067 | | 2 1 | 2 1 | 2 | | 0.583108 | | 2 1 | 3 1 | 3 | | 0.317022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8858 % Double Excitation Contribution (+/-): 0.0000 % / 2.1142 % ||T1||/||T2|| : 6.8044 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 | | 0.689223 | | 2 1 | 2 1 | 2 | | -0.618241 | | 2 1 | 3 1 | 3 | | -0.216066 | | 2 1 | 4 1 | 4 | | 0.244953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9827 % Double Excitation Contribution (+/-): 0.0000 % / 2.0173 % ||T1||/||T2|| : 6.9694 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 | | -0.380009 | | 2 1 | 3 1 | 3 | | 0.883638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028406 ******************************************************************************* -------------------------- 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 0.1732919214 4.7155130540 2 0.2528595287 6.8806577874 3 0.2974514826 8.0940665781 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.850113769480178 @@ 3 2 -7.770546162163603 @@ 3 3 -7.725954208247103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.747435 | | 3 1 | 2 1 | 2 | | 0.532224 | | 3 1 | 3 1 | 3 | | 0.204493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | -0.582131 | | 3 1 | 2 1 | 2 | | 0.712477 | | 3 1 | 4 1 | 4 | | -0.239094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2074 % Double Excitation Contribution : 8.7926 % ||T1||/||T2|| : 3.2207 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 | | 0.920157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191005 Printed all double excitations greater than 0.059305 ******************************************************************************* -------------------------- 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 0.1592082262 4.3322762119 2 0.2477878085 6.7426492601 3 0.2854052692 7.7662724364 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.864197464714418 @@ 3 2 -7.775617882375114 @@ 3 3 -7.738000421666318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2717 % Double Excitation Contribution (+/-): 0.0000 % / 1.7283 % ||T1||/||T2|| : 7.5407 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 | | 0.699067 | | 3 1 | 2 1 | 2 | | 0.583108 | | 3 1 | 3 1 | 3 | | 0.317022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8858 % Double Excitation Contribution (+/-): 0.0000 % / 2.1142 % ||T1||/||T2|| : 6.8044 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 | | 0.689223 | | 3 1 | 2 1 | 2 | | -0.618241 | | 3 1 | 3 1 | 3 | | -0.216066 | | 3 1 | 4 1 | 4 | | 0.244953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9827 % Double Excitation Contribution (+/-): 0.0000 % / 2.0173 % ||T1||/||T2|| : 6.9694 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 | | -0.380009 | | 3 1 | 3 1 | 3 | | 0.883638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028406 ******************************************************************************* -------------------------- 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 0.2962742285 8.0620318640 2 0.5445604490 14.8182436032 3 0.5705488826 15.5254248556 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.727131462362408 @@ 4 2 -7.478845241896489 @@ 4 3 -7.452856808268345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1426 % Double Excitation Contribution : 8.8574 % ||T1||/||T2|| : 3.2078 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 | | 0.944848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.104386 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.116789 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.098238 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118187 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089891 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079538 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.071497 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190937 Printed all double excitations greater than 0.059523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.6230 % Double Excitation Contribution : 40.3770 % ||T1||/||T2|| : 1.2152 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 | | 0.439489 | | 4 1 | 3 1 | 3 | | 0.618012 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.145762 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.171138 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.148468 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.171138 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.190145 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.177267 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.148469 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.177267 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.137419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 Printed all single excitations greater than 0.154432 Printed all double excitations greater than 0.127086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4413 % Double Excitation Contribution : 22.5587 % ||T1||/||T2|| : 1.8528 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 | | 0.835164 | | 4 1 | 3 1 | 3 | | -0.269529 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118870 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.118053 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.115580 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.118054 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.105556 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.115581 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.105555 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.104383 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.102496 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.110622 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096398 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.176001 Printed all double excitations greater than 0.094992 ******************************************************************************* -------------------------- 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 0.2961229644 8.0579157575 2 0.5571716973 15.1614131253 3 0.5762990159 15.6818939424 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.727282726499287 @@ 4 2 -7.466233993623963 @@ 4 3 -7.447106674956256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7877 % Double Excitation Contribution (+/-): 0.0000 % / 2.2123 % ||T1||/||T2|| : 6.6484 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 | | 0.978037 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.053267 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.059759 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.049649 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060682 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046129 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041264 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.036661 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8030 % Double Excitation Contribution (+/-): 0.0000 % / 2.1970 % ||T1||/||T2|| : 6.6721 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 | | -0.751746 | | 4 1 | 3 1 | 3 | | -0.622606 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.041244 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.045256 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038948 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043697 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.032121 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.033423 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035477 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.032711 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035394 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030065 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.033853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6591 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 | | -0.627927 | | 4 1 | 3 1 | 3 | | 0.759730 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035012 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038875 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033263 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038368 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.029846 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.039129 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.043660 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.035432 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043616 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033228 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 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 : -8.0234056908917069 Iter. 1: Coupled cluster CC3 energy : -8.0234056794624067 Iter. 2: Coupled cluster CC3 energy : -8.0234056837550352 CC3 energy converged to within 0.10D-07 is -8.023405683755 Final 2-norm of the CC vector function: 1.22086452D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9865789547 Total RSTAR energy: -8.0234056909 Total CC3 energy: -8.0234056838 +--------------------------------------------+ ! 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= 0.241351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1375884225 3.7439714287 2 0.2237403566 6.0882848063 3 0.2413513803 6.5675051386 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.885817261210724 @@ 1 2 -7.799665327170848 @@ 1 3 -7.782054303466095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6771 % Double Excitation Contribution : 9.3229 % ||T1||/||T2|| : 3.1187 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 | | 0.829013 | | 1 1 | 2 1 | 2 | | -0.273838 | | 1 1 | 3 1 | 3 | | -0.332235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092077 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138917 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.091376 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103139 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071263 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078207 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190449 Printed all double excitations greater than 0.061067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2207 % Double Excitation Contribution : 8.7793 % ||T1||/||T2|| : 3.2234 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 | | 0.845925 | | 1 1 | 3 1 | 3 | | -0.315487 | | 1 1 | 6 1 | 6 | | 0.204121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094064 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.110187 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.083705 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112055 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086721 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066672 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.064434 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.073815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191019 Printed all double excitations greater than 0.059260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3495 % Double Excitation Contribution : 7.6505 % ||T1||/||T2|| : 3.4743 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 | | 0.438928 | | 1 1 | 3 1 | 3 | | 0.801108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.098128 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.086229 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113390 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.075246 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.071363 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.059197 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.069167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055319 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= 0.241351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137588 3.743971 2 0.223740 6.088285 3 0.241351 6.567505 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 -7.782054303466261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6771 % Double Excitation Contribution : 9.3229 % ||T1||/||T2|| : 3.1187 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 | | 0.829013 | | 1 1 | 2 1 | 2 | | -0.273838 | | 1 1 | 3 1 | 3 | | -0.332235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092077 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138917 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.091376 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103139 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071263 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078207 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190449 Printed all double excitations greater than 0.061067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2207 % Double Excitation Contribution : 8.7793 % ||T1||/||T2|| : 3.2234 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 | | 0.845925 | | 1 1 | 3 1 | 3 | | -0.315487 | | 1 1 | 6 1 | 6 | | 0.204121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094064 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.110187 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.083705 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112055 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086721 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066672 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.064434 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.073815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191019 Printed all double excitations greater than 0.059260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3495 % Double Excitation Contribution : 7.6505 % ||T1||/||T2|| : 3.4743 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 | | 0.438928 | | 1 1 | 3 1 | 3 | | 0.801108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.098128 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.086229 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113390 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.075246 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.071363 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.059197 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.069167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055319 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= 0.223740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137588 3.743971 2 0.223740 6.088285 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 -7.799665327170510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6771 % Double Excitation Contribution : 9.3229 % ||T1||/||T2|| : 3.1187 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 | | 0.829013 | | 1 1 | 2 1 | 2 | | -0.273838 | | 1 1 | 3 1 | 3 | | -0.332235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092077 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138917 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.091376 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103139 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071263 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078207 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190449 Printed all double excitations greater than 0.061067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2207 % Double Excitation Contribution : 8.7793 % ||T1||/||T2|| : 3.2234 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 | | 0.845925 | | 1 1 | 3 1 | 3 | | -0.315487 | | 1 1 | 6 1 | 6 | | 0.204121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094064 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.110187 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.083705 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112055 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086721 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066672 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.064434 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.073815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191019 Printed all double excitations greater than 0.059260 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137588 3.743971 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 -7.885817261210728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6771 % Double Excitation Contribution : 9.3229 % ||T1||/||T2|| : 3.1187 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 | | 0.829013 | | 1 1 | 2 1 | 2 | | -0.273838 | | 1 1 | 3 1 | 3 | | -0.332235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092077 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138917 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.091376 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103139 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071263 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078207 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190449 Printed all double excitations greater than 0.061067 -------------------------- 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= 0.235678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1244745936 3.3871259909 2 0.2107436094 5.7346253240 3 0.2356776433 6.4131149013 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.898931090152788 @@ 1 2 -7.812662074398915 @@ 1 3 -7.787728040462498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.0000 % / 1.2982 % ||T1||/||T2|| : 8.7194 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 | | 0.819690 | | 1 1 | 2 1 | 2 | | -0.213641 | | 1 1 | 3 1 | 3 | | -0.425531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026748 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035532 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041886 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034881 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031920 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.027363 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3189 % Double Excitation Contribution (+/-): 0.0000 % / 1.6811 % ||T1||/||T2|| : 7.6476 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 | | 0.759406 | | 1 1 | 3 1 | 3 | | -0.467889 | | 1 1 | 4 1 | 4 | | -0.215895 | | 1 1 | 7 1 | 7 | | -0.271183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029316 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042238 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036120 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037792 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.028677 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.028627 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8825 % Double Excitation Contribution (+/-): 0.0000 % / 2.1175 % ||T1||/||T2|| : 6.7989 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 | | 0.539591 | | 1 1 | 2 1 | 2 | | 0.445576 | | 1 1 | 3 1 | 3 | | 0.592220 | | 1 1 | 6 1 | 6 | | 0.273451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.066849 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036967 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043007 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.029525 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030579 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029103 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= 0.235678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124475 3.387126 2 0.210744 5.734625 3 0.235678 6.413115 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 -7.787728040462420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.0000 % / 1.2982 % ||T1||/||T2|| : 8.7194 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 | | 0.819690 | | 1 1 | 2 1 | 2 | | -0.213641 | | 1 1 | 3 1 | 3 | | -0.425531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026748 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035532 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041886 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034881 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031920 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.027363 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3189 % Double Excitation Contribution (+/-): 0.0000 % / 1.6811 % ||T1||/||T2|| : 7.6476 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 | | 0.759406 | | 1 1 | 3 1 | 3 | | -0.467889 | | 1 1 | 4 1 | 4 | | -0.215895 | | 1 1 | 7 1 | 7 | | -0.271183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029316 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042238 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036120 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037792 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.028677 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.028627 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8825 % Double Excitation Contribution (+/-): 0.0000 % / 2.1175 % ||T1||/||T2|| : 6.7989 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 | | 0.539591 | | 1 1 | 2 1 | 2 | | 0.445576 | | 1 1 | 3 1 | 3 | | 0.592220 | | 1 1 | 6 1 | 6 | | 0.273451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.066849 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036967 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043007 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.029525 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030579 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029103 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= 0.210744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124475 3.387126 2 0.210744 5.734625 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 -7.812662074398875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.0000 % / 1.2982 % ||T1||/||T2|| : 8.7194 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 | | 0.819690 | | 1 1 | 2 1 | 2 | | -0.213641 | | 1 1 | 3 1 | 3 | | -0.425531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026748 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035532 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041886 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034881 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031920 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.027363 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3189 % Double Excitation Contribution (+/-): 0.0000 % / 1.6811 % ||T1||/||T2|| : 7.6476 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 | | 0.759406 | | 1 1 | 3 1 | 3 | | -0.467889 | | 1 1 | 4 1 | 4 | | -0.215895 | | 1 1 | 7 1 | 7 | | -0.271183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029316 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042238 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036120 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037792 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.028677 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.028627 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025931 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124475 3.387126 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 -7.898931090152788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.0000 % / 1.2982 % ||T1||/||T2|| : 8.7194 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 | | 0.819690 | | 1 1 | 2 1 | 2 | | -0.213641 | | 1 1 | 3 1 | 3 | | -0.425531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026748 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035532 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041886 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034881 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031920 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.027363 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 ******************************************************************************* -------------------------- 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= 0.297451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732919727 4.7155144485 2 0.2528595802 6.8806591870 3 0.2974515270 8.0940677843 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.850113711095541 @@ 2 2 -7.770546103590084 @@ 2 3 -7.725954156783893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.747435 | | 2 1 | 2 1 | 2 | | 0.532224 | | 2 1 | 3 1 | 3 | | 0.204493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | -0.582131 | | 2 1 | 2 1 | 2 | | 0.712477 | | 2 1 | 4 1 | 4 | | -0.239094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2074 % Double Excitation Contribution : 8.7926 % ||T1||/||T2|| : 3.2207 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 | | 0.920157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191005 Printed all double excitations greater than 0.059305 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= 0.297452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173292 4.715514 2 0.252860 6.880659 3 0.297452 8.094068 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 -7.725954156783892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.747435 | | 2 1 | 2 1 | 2 | | 0.532224 | | 2 1 | 3 1 | 3 | | 0.204493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | -0.582131 | | 2 1 | 2 1 | 2 | | 0.712477 | | 2 1 | 4 1 | 4 | | -0.239094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2074 % Double Excitation Contribution : 8.7926 % ||T1||/||T2|| : 3.2207 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 | | 0.920157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191005 Printed all double excitations greater than 0.059305 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= 0.252860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173292 4.715514 2 0.252860 6.880659 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 -7.770546103590084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.747435 | | 2 1 | 2 1 | 2 | | 0.532224 | | 2 1 | 3 1 | 3 | | 0.204493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | -0.582131 | | 2 1 | 2 1 | 2 | | 0.712477 | | 2 1 | 4 1 | 4 | | -0.239094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173292 4.715514 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 -7.850113711095541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.747435 | | 2 1 | 2 1 | 2 | | 0.532224 | | 2 1 | 3 1 | 3 | | 0.204493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061794 ******************************************************************************* -------------------------- 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= 0.285405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1592082729 4.3322774829 2 0.2477878425 6.7426501855 3 0.2854053245 7.7662739399 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.864197410868321 @@ 2 2 -7.775617841228912 @@ 2 3 -7.738000359278479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2717 % Double Excitation Contribution (+/-): 0.0000 % / 1.7283 % ||T1||/||T2|| : 7.5407 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 | | 0.699067 | | 2 1 | 2 1 | 2 | | 0.583108 | | 2 1 | 3 1 | 3 | | 0.317022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8858 % Double Excitation Contribution (+/-): 0.0000 % / 2.1142 % ||T1||/||T2|| : 6.8044 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 | | 0.689223 | | 2 1 | 2 1 | 2 | | -0.618241 | | 2 1 | 3 1 | 3 | | -0.216066 | | 2 1 | 4 1 | 4 | | 0.244953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9827 % Double Excitation Contribution (+/-): 0.0000 % / 2.0173 % ||T1||/||T2|| : 6.9694 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 | | -0.380009 | | 2 1 | 3 1 | 3 | | 0.883638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028406 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= 0.285405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159208 4.332277 2 0.247788 6.742650 3 0.285405 7.766274 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 -7.738000359278479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2717 % Double Excitation Contribution (+/-): 0.0000 % / 1.7283 % ||T1||/||T2|| : 7.5407 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 | | 0.699067 | | 2 1 | 2 1 | 2 | | 0.583108 | | 2 1 | 3 1 | 3 | | 0.317022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8858 % Double Excitation Contribution (+/-): 0.0000 % / 2.1142 % ||T1||/||T2|| : 6.8044 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 | | 0.689223 | | 2 1 | 2 1 | 2 | | -0.618241 | | 2 1 | 3 1 | 3 | | -0.216066 | | 2 1 | 4 1 | 4 | | 0.244953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9827 % Double Excitation Contribution (+/-): 0.0000 % / 2.0173 % ||T1||/||T2|| : 6.9694 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 | | -0.380009 | | 2 1 | 3 1 | 3 | | 0.883638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028406 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= 0.247788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159208 4.332277 2 0.247788 6.742650 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 -7.775617841228912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2717 % Double Excitation Contribution (+/-): 0.0000 % / 1.7283 % ||T1||/||T2|| : 7.5407 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 | | 0.699067 | | 2 1 | 2 1 | 2 | | 0.583108 | | 2 1 | 3 1 | 3 | | 0.317022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8858 % Double Excitation Contribution (+/-): 0.0000 % / 2.1142 % ||T1||/||T2|| : 6.8044 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 | | 0.689223 | | 2 1 | 2 1 | 2 | | -0.618241 | | 2 1 | 3 1 | 3 | | -0.216066 | | 2 1 | 4 1 | 4 | | 0.244953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029080 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159208 4.332277 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 -7.864197410868321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2717 % Double Excitation Contribution (+/-): 0.0000 % / 1.7283 % ||T1||/||T2|| : 7.5407 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 | | 0.699067 | | 2 1 | 2 1 | 2 | | 0.583108 | | 2 1 | 3 1 | 3 | | 0.317022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026293 ******************************************************************************* -------------------------- 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= 0.297451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732919727 4.7155144485 2 0.2528595802 6.8806591870 3 0.2974515270 8.0940677843 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.850113711095542 @@ 3 2 -7.770546103590086 @@ 3 3 -7.725954156783881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.747435 | | 3 1 | 2 1 | 2 | | 0.532224 | | 3 1 | 3 1 | 3 | | 0.204493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | -0.582131 | | 3 1 | 2 1 | 2 | | 0.712477 | | 3 1 | 4 1 | 4 | | -0.239094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2074 % Double Excitation Contribution : 8.7926 % ||T1||/||T2|| : 3.2207 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 | | 0.920157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191005 Printed all double excitations greater than 0.059305 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= 0.297452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173292 4.715514 2 0.252860 6.880659 3 0.297452 8.094068 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 -7.725954156783880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.747435 | | 3 1 | 2 1 | 2 | | 0.532224 | | 3 1 | 3 1 | 3 | | 0.204493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | -0.582131 | | 3 1 | 2 1 | 2 | | 0.712477 | | 3 1 | 4 1 | 4 | | -0.239094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2074 % Double Excitation Contribution : 8.7926 % ||T1||/||T2|| : 3.2207 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 | | 0.920157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191005 Printed all double excitations greater than 0.059305 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= 0.252860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173292 4.715514 2 0.252860 6.880659 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 -7.770546103590085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.747435 | | 3 1 | 2 1 | 2 | | 0.532224 | | 3 1 | 3 1 | 3 | | 0.204493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | -0.582131 | | 3 1 | 2 1 | 2 | | 0.712477 | | 3 1 | 4 1 | 4 | | -0.239094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173292 4.715514 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 -7.850113711095541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.747435 | | 3 1 | 2 1 | 2 | | 0.532224 | | 3 1 | 3 1 | 3 | | 0.204493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061794 ******************************************************************************* -------------------------- 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= 0.285405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1592082729 4.3322774829 2 0.2477878425 6.7426501855 3 0.2854053245 7.7662739399 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.864197410868321 @@ 3 2 -7.775617841228913 @@ 3 3 -7.738000359278471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2717 % Double Excitation Contribution (+/-): 0.0000 % / 1.7283 % ||T1||/||T2|| : 7.5407 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 | | 0.699067 | | 3 1 | 2 1 | 2 | | 0.583108 | | 3 1 | 3 1 | 3 | | 0.317022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8858 % Double Excitation Contribution (+/-): 0.0000 % / 2.1142 % ||T1||/||T2|| : 6.8044 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 | | 0.689223 | | 3 1 | 2 1 | 2 | | -0.618241 | | 3 1 | 3 1 | 3 | | -0.216066 | | 3 1 | 4 1 | 4 | | 0.244953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9827 % Double Excitation Contribution (+/-): 0.0000 % / 2.0173 % ||T1||/||T2|| : 6.9694 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 | | -0.380009 | | 3 1 | 3 1 | 3 | | 0.883638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028406 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= 0.285405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159208 4.332277 2 0.247788 6.742650 3 0.285405 7.766274 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 -7.738000359278471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2717 % Double Excitation Contribution (+/-): 0.0000 % / 1.7283 % ||T1||/||T2|| : 7.5407 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 | | 0.699067 | | 3 1 | 2 1 | 2 | | 0.583108 | | 3 1 | 3 1 | 3 | | 0.317022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8858 % Double Excitation Contribution (+/-): 0.0000 % / 2.1142 % ||T1||/||T2|| : 6.8044 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 | | 0.689223 | | 3 1 | 2 1 | 2 | | -0.618241 | | 3 1 | 3 1 | 3 | | -0.216066 | | 3 1 | 4 1 | 4 | | 0.244953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9827 % Double Excitation Contribution (+/-): 0.0000 % / 2.0173 % ||T1||/||T2|| : 6.9694 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 | | -0.380009 | | 3 1 | 3 1 | 3 | | 0.883638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028406 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= 0.247788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159208 4.332277 2 0.247788 6.742650 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 -7.775617841228913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2717 % Double Excitation Contribution (+/-): 0.0000 % / 1.7283 % ||T1||/||T2|| : 7.5407 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 | | 0.699067 | | 3 1 | 2 1 | 2 | | 0.583108 | | 3 1 | 3 1 | 3 | | 0.317022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8858 % Double Excitation Contribution (+/-): 0.0000 % / 2.1142 % ||T1||/||T2|| : 6.8044 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 | | 0.689223 | | 3 1 | 2 1 | 2 | | -0.618241 | | 3 1 | 3 1 | 3 | | -0.216066 | | 3 1 | 4 1 | 4 | | 0.244953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029080 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159208 4.332277 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 -7.864197410868321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2717 % Double Excitation Contribution (+/-): 0.0000 % / 1.7283 % ||T1||/||T2|| : 7.5407 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 | | 0.699067 | | 3 1 | 2 1 | 2 | | 0.583108 | | 3 1 | 3 1 | 3 | | 0.317022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026293 ******************************************************************************* -------------------------- 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= 0.570549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2962742766 8.0620331732 2 0.5445604697 14.8182441677 3 0.5705489235 15.5254259689 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.727131407116109 @@ 4 2 -7.478845214011970 @@ 4 3 -7.452856760221467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1426 % Double Excitation Contribution : 8.8574 % ||T1||/||T2|| : 3.2078 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 | | 0.944848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.104386 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.116789 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.098238 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118187 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089891 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079538 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.071497 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190937 Printed all double excitations greater than 0.059523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.6229 % Double Excitation Contribution : 40.3771 % ||T1||/||T2|| : 1.2152 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 | | 0.439489 | | 4 1 | 3 1 | 3 | | 0.618013 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.145762 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.171138 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.148468 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.171139 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.190146 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.177267 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.148469 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.177267 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.137419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 Printed all single excitations greater than 0.154432 Printed all double excitations greater than 0.127086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4413 % Double Excitation Contribution : 22.5587 % ||T1||/||T2|| : 1.8528 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 | | 0.835165 | | 4 1 | 3 1 | 3 | | -0.269529 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118870 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.118053 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.115580 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.118054 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.105556 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.115581 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.105555 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.104383 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.102496 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.110622 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096398 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.176001 Printed all double excitations greater than 0.094992 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= 0.570549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296274 8.062033 2 0.544560 14.818244 3 0.570549 15.525426 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 -7.452856760221468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1426 % Double Excitation Contribution : 8.8574 % ||T1||/||T2|| : 3.2078 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 | | 0.944848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.104386 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.116789 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.098238 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118187 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089891 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079538 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.071497 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190937 Printed all double excitations greater than 0.059523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.6229 % Double Excitation Contribution : 40.3771 % ||T1||/||T2|| : 1.2152 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 | | 0.439489 | | 4 1 | 3 1 | 3 | | 0.618013 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.145762 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.171138 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.148468 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.171139 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.190146 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.177267 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.148469 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.177267 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.137419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 Printed all single excitations greater than 0.154432 Printed all double excitations greater than 0.127086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4413 % Double Excitation Contribution : 22.5587 % ||T1||/||T2|| : 1.8528 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 | | 0.835165 | | 4 1 | 3 1 | 3 | | -0.269529 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118870 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.118053 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.115580 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.118054 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.105556 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.115581 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.105555 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.104383 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.102496 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.110622 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096398 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.176001 Printed all double excitations greater than 0.094992 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= 0.544560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296274 8.062033 2 0.544560 14.818244 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 -7.478845214011972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1426 % Double Excitation Contribution : 8.8574 % ||T1||/||T2|| : 3.2078 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 | | 0.944848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.104386 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.116789 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.098238 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118187 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089891 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079538 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.071497 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190937 Printed all double excitations greater than 0.059523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.6229 % Double Excitation Contribution : 40.3771 % ||T1||/||T2|| : 1.2152 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 | | 0.439489 | | 4 1 | 3 1 | 3 | | 0.618013 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.145762 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.171138 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.148468 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.171139 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.190146 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.177267 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.148469 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.177267 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.137419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 Printed all single excitations greater than 0.154432 Printed all double excitations greater than 0.127086 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296274 8.062033 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 -7.727131407116110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1426 % Double Excitation Contribution : 8.8574 % ||T1||/||T2|| : 3.2078 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 | | 0.944848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.104386 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.116789 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.098238 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118187 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089891 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079538 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.071497 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190937 Printed all double excitations greater than 0.059523 ******************************************************************************* -------------------------- 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= 0.576299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2961230174 8.0579171996 2 0.5571717488 15.1614145268 3 0.5762990736 15.6818955129 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.727282666364548 @@ 4 2 -7.466233934980254 @@ 4 3 -7.447106610107041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7877 % Double Excitation Contribution (+/-): 0.0000 % / 2.2123 % ||T1||/||T2|| : 6.6484 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 | | 0.978037 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.053267 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.059759 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.049649 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060682 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046129 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041264 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.036661 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8030 % Double Excitation Contribution (+/-): 0.0000 % / 2.1970 % ||T1||/||T2|| : 6.6721 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 | | -0.751746 | | 4 1 | 3 1 | 3 | | -0.622606 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.041244 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.045256 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038948 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043697 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.032121 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.033423 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035477 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.032711 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035394 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030065 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.033853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6591 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 | | -0.627927 | | 4 1 | 3 1 | 3 | | 0.759730 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035012 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038875 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033263 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038368 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.029846 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.039129 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.043660 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.035432 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043616 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033228 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 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= 0.576299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296123 8.057917 2 0.557172 15.161415 3 0.576299 15.681896 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 -7.447106610107041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7877 % Double Excitation Contribution (+/-): 0.0000 % / 2.2123 % ||T1||/||T2|| : 6.6484 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 | | 0.978037 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.053267 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.059759 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.049649 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060682 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046129 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041264 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.036661 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8030 % Double Excitation Contribution (+/-): 0.0000 % / 2.1970 % ||T1||/||T2|| : 6.6721 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 | | -0.751746 | | 4 1 | 3 1 | 3 | | -0.622606 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.041244 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.045256 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038948 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043697 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.032121 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.033423 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035477 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.032711 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035394 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030065 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.033853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6591 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 | | -0.627927 | | 4 1 | 3 1 | 3 | | 0.759730 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035012 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038875 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033263 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038368 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.029846 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.039129 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.043660 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.035432 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043616 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033228 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 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= 0.557172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296123 8.057917 2 0.557172 15.161415 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 -7.466233934980256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7877 % Double Excitation Contribution (+/-): 0.0000 % / 2.2123 % ||T1||/||T2|| : 6.6484 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 | | 0.978037 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.053267 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.059759 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.049649 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060682 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046129 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041264 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.036661 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8030 % Double Excitation Contribution (+/-): 0.0000 % / 2.1970 % ||T1||/||T2|| : 6.6721 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 | | -0.751746 | | 4 1 | 3 1 | 3 | | -0.622606 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.041244 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.045256 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038948 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043697 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.032121 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.033423 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035477 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.032711 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035394 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030065 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.033853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029644 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296123 8.057917 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 -7.727282666364549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7877 % Double Excitation Contribution (+/-): 0.0000 % / 2.2123 % ||T1||/||T2|| : 6.6484 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 | | 0.978037 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.053267 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.059759 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.049649 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060682 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046129 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041264 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.036661 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029748 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9865789547 Total MP2 energy: -8.0157943639 Total CC2 energy: -8.0158819455 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1466958 | 3.99180 | 32196.002 | 95.83 | | ^1A1 | 2 | 0.2308108 | 6.28068 | 50657.114 | 95.64 | | ^1A1 | 3 | 0.2474569 | 6.73364 | 54310.501 | 96.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1281478 | 3.48708 | 28125.193 | 99.49 | | ^3A1 | 2 | 0.2151526 | 5.85460 | 47220.539 | 99.28 | | ^3A1 | 3 | 0.2406539 | 6.54852 | 52817.419 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1820732 | 4.95446 | 39960.449 | 95.33 | | ^1B1 | 2 | 0.2594433 | 7.05981 | 56941.221 | 95.49 | | ^1B1 | 3 | 0.3058291 | 8.32203 | 67121.718 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1652829 | 4.49758 | 36275.393 | 99.42 | | ^3B1 | 2 | 0.2532872 | 6.89230 | 55590.114 | 98.96 | | ^3B1 | 3 | 0.2922902 | 7.95362 | 64150.273 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1820732 | 4.95446 | 39960.449 | 95.33 | | ^1B2 | 2 | 0.2594433 | 7.05981 | 56941.221 | 95.49 | | ^1B2 | 3 | 0.3058291 | 8.32203 | 67121.718 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1652829 | 4.49758 | 36275.393 | 99.42 | | ^3B2 | 2 | 0.2532872 | 6.89230 | 55590.114 | 98.96 | | ^3B2 | 3 | 0.2922902 | 7.95362 | 64150.273 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3035786 | 8.26079 | 66627.806 | 95.51 | | ^1A2 | 2 | 0.5655165 | 15.38849 | 124116.528 | 94.88 | | ^1A2 | 3 | 0.5864523 | 15.95818 | 128711.392 | 95.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3045275 | 8.28661 | 66836.061 | 99.11 | | ^3A2 | 2 | 0.5660209 | 15.40221 | 124227.229 | 99.19 | | ^3A2 | 3 | 0.5851118 | 15.92170 | 128417.204 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8691861672 2 ^1A1 -7.7850711507 3 ^1A1 -7.7684250910 1 ^3A1 -7.8877341368 2 ^3A1 -7.8007293356 3 ^3A1 -7.7752280734 1 ^1B1 -7.8338087424 2 ^1B1 -7.7564386512 3 ^1B1 -7.7100528948 1 ^3B1 -7.8505990921 2 ^3B1 -7.7625947462 3 ^3B1 -7.7235917911 1 ^1B2 -7.8338087424 2 ^1B2 -7.7564386512 3 ^1B2 -7.7100528948 1 ^3B2 -7.8505990921 2 ^3B2 -7.7625947462 3 ^3B2 -7.7235917911 1 ^1A2 -7.7123033230 2 ^1A2 -7.4503654301 3 ^1A2 -7.4294296880 1 ^3A2 -7.7113544438 2 ^3A2 -7.4498610354 3 ^3A2 -7.4307701072 Total SCF energy: -7.9865789547 Total RSTAR energy: -8.0158819455 Total CCSD energy: -8.0234056909 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1375883 | 3.74397 | 30197.141 | 90.68 | | ^1A1 | 2 | 0.2237404 | 6.08829 | 49105.336 | 91.22 | | ^1A1 | 3 | 0.2413514 | 6.56750 | 52970.500 | 92.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1244746 | 3.38713 | 27319.023 | 98.70 | | ^3A1 | 2 | 0.2107434 | 5.73462 | 46252.834 | 98.32 | | ^3A1 | 3 | 0.2356776 | 6.41311 | 51725.255 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1732919 | 4.71551 | 38033.180 | 90.45 | | ^1B1 | 2 | 0.2528595 | 6.88066 | 55496.251 | 91.29 | | ^1B1 | 3 | 0.2974515 | 8.09407 | 65283.054 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1592082 | 4.33228 | 34942.166 | 98.27 | | ^3B1 | 2 | 0.2477878 | 6.74265 | 54383.137 | 97.89 | | ^3B1 | 3 | 0.2854053 | 7.76627 | 62639.216 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1732919 | 4.71551 | 38033.180 | 90.45 | | ^1B2 | 2 | 0.2528595 | 6.88066 | 55496.251 | 91.29 | | ^1B2 | 3 | 0.2974515 | 8.09407 | 65283.054 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1592082 | 4.33228 | 34942.166 | 98.27 | | ^3B2 | 2 | 0.2477878 | 6.74265 | 54383.137 | 97.89 | | ^3B2 | 3 | 0.2854053 | 7.76627 | 62639.216 | 97.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2962742 | 8.06203 | 65024.676 | 91.14 | | ^1A2 | 2 | 0.5445604 | 14.81824 | 119517.203 | 59.62 | | ^1A2 | 3 | 0.5705489 | 15.52542 | 125221.005 | 77.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2961230 | 8.05792 | 64991.478 | 97.79 | | ^3A2 | 2 | 0.5571717 | 15.16141 | 122285.052 | 97.80 | | ^3A2 | 3 | 0.5762990 | 15.68189 | 126483.013 | 97.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8858173908 2 ^1A1 -7.7996653145 3 ^1A1 -7.7820543308 1 ^3A1 -7.8989310616 2 ^3A1 -7.8126622726 3 ^3A1 -7.7877280871 1 ^1B1 -7.8501137695 2 ^1B1 -7.7705461622 3 ^1B1 -7.7259542082 1 ^3B1 -7.8641974647 2 ^3B1 -7.7756178824 3 ^3B1 -7.7380004217 1 ^1B2 -7.8501137695 2 ^1B2 -7.7705461622 3 ^1B2 -7.7259542082 1 ^3B2 -7.8641974647 2 ^3B2 -7.7756178824 3 ^3B2 -7.7380004217 1 ^1A2 -7.7271314624 2 ^1A2 -7.4788452419 3 ^1A2 -7.4528568083 1 ^3A2 -7.7272827265 2 ^3A2 -7.4662339936 3 ^3A2 -7.4471066750 Total SCF energy: -7.9865789547 Total RSTAR energy: -8.0234056909 Total CC3 energy: -8.0234056838 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1375884 | 3.74397 | 30197.168 | 90.68 | | ^1A1 | 2 | 0.2237404 | 6.08828 | 49105.332 | 91.22 | | ^1A1 | 3 | 0.2413514 | 6.56751 | 52970.505 | 92.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1244746 | 3.38713 | 27319.015 | 98.70 | | ^3A1 | 2 | 0.2107436 | 5.73463 | 46252.876 | 98.32 | | ^3A1 | 3 | 0.2356776 | 6.41311 | 51725.263 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1732920 | 4.71551 | 38033.191 | 90.45 | | ^1B1 | 2 | 0.2528596 | 6.88066 | 55496.263 | 91.29 | | ^1B1 | 3 | 0.2974515 | 8.09407 | 65283.064 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1592083 | 4.33228 | 34942.177 | 98.27 | | ^3B1 | 2 | 0.2477878 | 6.74265 | 54383.145 | 97.89 | | ^3B1 | 3 | 0.2854053 | 7.76627 | 62639.228 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1732920 | 4.71551 | 38033.191 | 90.45 | | ^1B2 | 2 | 0.2528596 | 6.88066 | 55496.263 | 91.29 | | ^1B2 | 3 | 0.2974515 | 8.09407 | 65283.064 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1592083 | 4.33228 | 34942.177 | 98.27 | | ^3B2 | 2 | 0.2477878 | 6.74265 | 54383.145 | 97.89 | | ^3B2 | 3 | 0.2854053 | 7.76627 | 62639.228 | 97.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2962743 | 8.06203 | 65024.687 | 91.14 | | ^1A2 | 2 | 0.5445605 | 14.81824 | 119517.207 | 59.62 | | ^1A2 | 3 | 0.5705489 | 15.52543 | 125221.014 | 77.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2961230 | 8.05792 | 64991.489 | 97.79 | | ^3A2 | 2 | 0.5571717 | 15.16141 | 122285.063 | 97.80 | | ^3A2 | 3 | 0.5762991 | 15.68190 | 126483.026 | 97.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8858172612 2 ^1A1 -7.7996653272 3 ^1A1 -7.7820543035 1 ^3A1 -7.8989310902 2 ^3A1 -7.8126620744 3 ^3A1 -7.7877280405 1 ^1B1 -7.8501137111 2 ^1B1 -7.7705461036 3 ^1B1 -7.7259541568 1 ^3B1 -7.8641974109 2 ^3B1 -7.7756178412 3 ^3B1 -7.7380003593 1 ^1B2 -7.8501137111 2 ^1B2 -7.7705461036 3 ^1B2 -7.7259541568 1 ^3B2 -7.8641974109 2 ^3B2 -7.7756178412 3 ^3B2 -7.7380003593 1 ^1A2 -7.7271314071 2 ^1A2 -7.4788452140 3 ^1A2 -7.4528567602 1 ^3A2 -7.7272826664 2 ^3A2 -7.4662339350 3 ^3A2 -7.4471066101 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 809.362 214.466 Date and time (Linux) : Sat Jan 18 07:30:30 2020 Host name : nazare108 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 34 seconds Total wall time used in DALTON: 3 minutes 36 seconds Date and time (Linux) : Sat Jan 18 07:30:30 2020 Host name : nazare108