************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : nazare109 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.40193274 Isotope 1 1 : 0.00000000 0.00000000 2.79806726 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 -0.4019327428 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.526943 0.000000 1.000000 0.000000 IC 2.526943 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 199996.17 MHz ( 6.671154 cm-1) @ Nuclear repulsion energy : 0.937500000000 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 1.59226903 4.04714392 13.49981901 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 2.50 seconds Total CPU time used in HERMIT: 2.85 seconds Total wall time used in HERMIT: 0.74 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 -2.481805 -0.578702 -0.170973 -0.072521 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare109 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.82 seconds WALL time used in FORMSUP is 0.26 seconds @ 1 -7.93314183065 7.58D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.964952 @ MULPOP Li 0.66; H -0.66; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98243540751 1.59D-01 -4.93D-02 2 0 0 0 Virial theorem: -V/T = 1.997456 @ MULPOP Li 0.44; H -0.44; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98624609607 2.46D-02 -3.81D-03 2 0 0 0 Virial theorem: -V/T = 2.003475 @ MULPOP Li 0.34; H -0.34; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98638663299 3.80D-03 -1.41D-04 2 0 0 0 Virial theorem: -V/T = 2.003995 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 5 -7.98639260257 9.36D-04 -5.97D-06 2 0 0 0 Virial theorem: -V/T = 2.003932 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 6 -7.98639313455 2.11D-04 -5.32D-07 2 0 0 0 Virial theorem: -V/T = 2.003911 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 7 -7.98639316137 3.83D-05 -2.68D-08 2 0 0 0 Virial theorem: -V/T = 2.003907 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 8 -7.98639316216 2.77D-06 -7.90D-10 2 0 0 0 Virial theorem: -V/T = 2.003907 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 9 -7.98639316216 2.67D-07 -2.54D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.986393162162 2.67D-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 -2.45418283 -0.29629622 -0.00626056 0.05154533 0.05788033 0.14034058 0.16609247 0.17489053 0.22738254 0.32228106 0.39319922 0.40830752 0.45388377 0.50475824 0.55427653 0.65317075 0.73539965 0.81260654 0.96068867 0.98882314 1.23568971 1.23650169 2 B1 0.02870568 0.09814817 0.17381448 0.27798175 0.45659800 0.48527552 0.49251368 0.65171847 0.94131955 0.99889449 1.23935352 1.29556856 1.33966832 1.44953165 1.48855925 1.97046326 2.30957980 3.10139123 4.30115682 4.88356375 3 B2 0.02870568 0.09814817 0.17381448 0.27798175 0.45659800 0.48527552 0.49251368 0.65171847 0.94131955 0.99889449 1.23935352 1.29556856 1.33966832 1.44953165 1.48855925 1.97046326 2.30957980 3.10139123 4.30115682 4.88356375 4 A2 0.16609247 0.45388377 0.50475824 0.98882314 1.23568971 1.23722017 1.35248758 1.96497982 2.53807730 6.33086010 8.50331450 E(LUMO) : -0.00626056 au (symmetry 1) - E(HOMO) : -0.29629622 au (symmetry 1) ------------------------------------------ gap : 0.29003565 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.389 0.397 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.986393162162 @ Nuclear repulsion: 0.937500000000 @ Electronic energy: -8.923893162162 @ Final gradient norm: 0.000000267163 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare109 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0024 -0.0054 -0.0074 0.0566 0.0071 0.0365 -0.0000 2 Li :s 0.0090 0.1703 -0.1047 -0.0284 0.0556 0.0504 -0.0000 3 Li :s 0.0250 0.0406 -8.2715 36.0956 2.4912 23.6189 -0.0000 4 Li :s -0.0060 0.3982 14.5687 -64.3471 -4.6114 -40.9662 0.0000 5 Li :s 0.0004 0.0318 -2.2003 6.7004 0.8163 3.0240 -0.0000 6 Li :pz -0.0211 0.0581 0.0326 0.0286 -0.0338 -0.0158 -0.0000 7 Li :pz 0.0388 0.1271 0.0992 0.0164 0.1291 0.2052 -0.0000 8 Li :pz 0.0028 0.0675 0.0489 0.5430 -1.5412 -0.9922 0.0000 9 Li :pz -0.0007 0.0096 0.4778 -0.1913 1.5816 0.5917 -0.0000 10 Li :dxx -0.0002 -0.0039 0.0273 -0.0617 0.0400 -0.1977 -0.3992 11 Li :dyy -0.0002 -0.0039 0.0273 -0.0617 0.0400 -0.1977 0.3992 12 Li :dzz -0.0013 0.0087 -0.0032 -0.0891 -0.1036 0.2934 -0.0000 13 Li :dxx -0.0055 -0.0092 -0.1299 0.3173 -0.1829 0.9068 1.7897 14 Li :dyy -0.0055 -0.0092 -0.1299 0.3173 -0.1829 0.9068 -1.7897 15 Li :dzz -0.0069 -0.0040 0.0027 0.4336 0.4354 -1.3223 0.0000 16 Li :dxx 0.0005 -0.0364 -1.5746 7.0573 0.5982 4.2628 -0.8994 17 Li :dyy 0.0005 -0.0364 -1.5746 7.0573 0.5982 4.2628 0.8994 18 Li :dzz 0.0004 -0.0202 -1.6593 6.9841 0.2458 5.5381 -0.0000 19 Li :fxxz -0.0025 -0.0017 -0.0013 0.0055 -0.0189 -0.0188 -0.0141 20 Li :fyyz -0.0025 -0.0017 -0.0013 0.0055 -0.0189 -0.0188 0.0141 21 Li :fzzz -0.0031 0.0032 -0.0012 0.0057 -0.0187 -0.0163 0.0000 22 Li :fxxz -0.0034 -0.0036 0.0061 -0.0108 0.0499 0.0665 0.0437 23 Li :fyyz -0.0034 -0.0036 0.0061 -0.0108 0.0499 0.0665 -0.0437 24 Li :fzzz -0.0035 -0.0009 0.0038 -0.0084 0.0356 0.0410 -0.0000 25 Li :g500 0.0003 -0.0001 0.0064 -0.0091 0.0149 -0.0595 -0.1364 26 Li :g500 0.0006 -0.0001 0.0128 -0.0182 0.0299 -0.1190 0.0000 27 Li :g500 0.0008 0.0001 0.0026 -0.0278 -0.0166 0.0493 -0.1361 28 Li :g500 0.0003 -0.0001 0.0064 -0.0091 0.0149 -0.0595 0.1364 29 Li :g500 0.0008 0.0001 0.0026 -0.0278 -0.0166 0.0493 0.1361 30 Li :g500 0.0003 0.0014 -0.0041 -0.0182 -0.0333 0.1090 -0.0000 31 H :s 0.0052 0.7576 0.1226 0.0231 -0.1512 0.1886 0.0000 32 H :s -0.0006 -0.0312 -0.0006 -0.0057 0.0259 -0.0437 0.0000 33 H :s 0.0021 -0.1116 -0.0263 0.0191 -0.0840 0.1219 -0.0000 34 H :s -0.0005 0.0474 0.0793 -0.0564 0.4193 -0.3535 0.0000 35 H :pz 0.0012 0.0001 0.0052 -0.0041 0.0142 -0.0292 -0.0000 36 H :pz -0.0049 -0.0074 -0.0195 0.0166 -0.0505 0.1110 0.0000 37 H :pz -0.0015 -0.0017 0.0037 0.0023 -0.0054 -0.0528 -0.0000 44 H :fxxz 0.0005 0.0004 0.0019 -0.0014 0.0050 -0.0105 -0.0002 45 H :fyyz 0.0005 0.0004 0.0019 -0.0014 0.0050 -0.0105 0.0002 46 H :fzzz 0.0004 0.0003 0.0020 -0.0017 0.0055 -0.0117 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0884 -0.0237 -0.0305 -0.0103 0.0166 2 Li :s 0.3467 -0.0120 -0.0453 0.1389 0.2857 3 Li :s 62.3761 -5.8651 -24.0703 -47.9767 -51.0369 4 Li :s -106.8547 13.6266 36.8901 85.6576 87.8962 5 Li :s 7.0437 -1.0598 -1.8132 -4.2233 -4.2021 6 Li :pz -0.0236 -0.0440 -0.0934 -0.0147 0.0067 7 Li :pz -0.3673 -0.2933 -2.1067 0.7789 -0.0973 8 Li :pz 0.7627 4.5674 -1.1986 1.1565 -1.1461 9 Li :pz -0.2939 -1.1497 -0.1835 -0.0841 0.2423 10 Li :dxx -0.0212 -0.1557 0.0846 0.1584 -0.4614 11 Li :dyy -0.0212 -0.1557 0.0846 0.1584 -0.4614 12 Li :dzz -0.1752 0.3693 -0.3074 -0.6858 0.3912 13 Li :dxx 0.1653 0.7095 -0.4187 -0.8665 2.0627 14 Li :dyy 0.1653 0.7095 -0.4187 -0.8665 2.0627 15 Li :dzz 0.9053 -1.5271 1.3286 3.3308 -2.0707 16 Li :dxx 12.4905 -1.8096 -4.3959 -10.3461 -11.3585 17 Li :dyy 12.4905 -1.8096 -4.3959 -10.3461 -11.3585 18 Li :dzz 12.1558 0.2416 -6.3840 -10.5802 -10.7149 19 Li :fxxz 0.0171 0.0467 0.0556 -0.0234 -0.0246 20 Li :fyyz 0.0171 0.0467 0.0556 -0.0234 -0.0246 21 Li :fzzz 0.0183 0.0419 0.0495 -0.0082 -0.0291 22 Li :fxxz -0.0589 -0.1377 -0.1276 0.0028 0.0818 23 Li :fyyz -0.0589 -0.1377 -0.1276 0.0028 0.0818 24 Li :fzzz -0.0389 -0.0450 -0.2265 0.0524 0.0661 25 Li :g500 0.0120 -0.0553 0.0234 0.0502 -0.1670 26 Li :g500 0.0240 -0.1106 0.0468 0.1005 -0.3341 27 Li :g500 -0.0323 0.0581 -0.0819 -0.2070 -0.0286 28 Li :g500 0.0120 -0.0553 0.0234 0.0502 -0.1670 29 Li :g500 -0.0323 0.0581 -0.0819 -0.2070 -0.0286 30 Li :g500 -0.0422 0.1219 -0.1179 -0.2510 0.1362 31 H :s -0.0370 -0.3988 0.3075 0.1253 -0.1428 32 H :s -0.0029 -0.1141 0.1085 0.0035 0.0200 33 H :s 0.0198 0.8502 -0.8257 0.2887 -0.2958 34 H :s -0.1879 -4.9118 6.4116 -3.4387 1.6242 35 H :pz -0.0081 0.0483 -0.1512 0.1955 -0.0792 36 H :pz 0.0261 -0.1762 0.5812 -0.7414 0.2877 37 H :pz 0.0061 0.2487 -0.3913 0.4403 -0.2227 41 H :dxx -0.0016 -0.0486 0.0575 -0.0268 0.0186 42 H :dyy -0.0016 -0.0486 0.0575 -0.0268 0.0186 43 H :dzz -0.0059 -0.0573 0.0498 -0.0416 0.0331 44 H :fxxz -0.0025 0.0186 -0.0578 0.0724 -0.0290 45 H :fyyz -0.0025 0.0186 -0.0578 0.0724 -0.0290 46 H :fzzz -0.0030 0.0172 -0.0573 0.0755 -0.0299 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0212 0.0715 -0.0271 -0.1031 -0.0285 0.0000 0.0214 2 Li :px 0.1761 -0.2752 -0.0668 -1.6730 -0.1714 -0.0000 0.1043 3 Li :px -0.4279 2.1022 -0.2460 2.8269 0.1663 0.0000 0.0165 4 Li :px 1.1971 -1.3469 0.0953 -0.9836 -0.0463 0.0000 -0.0097 5 Li :dxz -0.0917 -0.0967 -0.7933 -0.0975 1.5976 -0.0000 -0.9582 6 Li :dxz 0.4033 0.4025 3.5581 0.5425 -7.3633 0.0000 4.5263 7 Li :dxz -0.2013 -0.3078 -1.7503 -0.0737 1.6216 -0.0000 -0.8579 8 Li :fxxx -0.0085 0.0293 0.0041 0.0755 0.0323 0.0810 0.0600 9 Li :fxyy -0.0085 0.0293 0.0041 0.0755 0.0323 -0.2431 0.0600 10 Li :fxzz -0.0101 0.0262 -0.0274 0.0877 -0.1014 0.0000 -0.2208 11 Li :fxxx 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 -0.2624 -0.1952 12 Li :fxyy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 0.7873 -0.1952 13 Li :fxzz 0.0249 -0.0565 0.0779 -0.2263 0.4565 0.0000 0.7420 14 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 0.0067 -0.3340 15 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 -0.0202 -0.3340 16 Li :g500 -0.0315 -0.0314 -0.2706 -0.0369 0.5619 -0.0000 -0.3316 17 H :px 0.0006 0.0030 -0.0028 0.0028 -0.0476 -0.0000 -0.0863 18 H :px 0.0000 -0.0071 0.0036 -0.0153 0.1692 0.0000 0.3535 19 H :px 0.0039 0.0133 -0.0324 0.0100 -0.1589 -0.0000 -0.2553 21 H :dxz -0.0018 -0.0002 -0.0079 0.0057 0.0081 -0.0000 -0.0210 22 H :fxxx 0.0001 0.0010 -0.0004 0.0014 -0.0184 0.0000 -0.0339 23 H :fxyy 0.0001 0.0010 -0.0004 0.0014 -0.0184 -0.0001 -0.0339 24 H :fxzz 0.0002 0.0008 -0.0003 0.0003 -0.0149 -0.0000 -0.0297 Orbital 8 9 10 1 Li :px -0.3419 -0.0030 -0.0485 2 Li :px 0.1813 -0.4932 -0.3026 3 Li :px -2.3661 0.1682 -0.0531 4 Li :px 0.6414 -0.0333 0.0119 5 Li :dxz 0.1456 1.2390 -2.9013 6 Li :dxz -0.3360 -5.4239 10.6176 7 Li :dxz 0.0233 0.4446 -1.3893 8 Li :fxxx -0.1720 -0.0018 -0.0110 9 Li :fxyy -0.1720 -0.0018 -0.0110 10 Li :fxzz -0.1826 0.0182 0.1102 11 Li :fxxx 0.4786 0.0792 0.0664 12 Li :fxyy 0.4786 0.0792 0.0664 13 Li :fxzz 0.5105 -0.6447 -0.1705 14 Li :g500 0.0378 0.3968 -1.0122 15 Li :g500 0.0378 0.3968 -1.0122 16 Li :g500 0.0396 0.4186 -1.0185 17 H :px -0.0137 1.0035 0.2326 18 H :px 0.0543 -3.6920 -0.8608 19 H :px -0.0455 2.6359 0.6390 21 H :dxz -0.0067 0.0028 -0.0248 22 H :fxxx -0.0054 0.3721 0.0876 23 H :fxyy -0.0054 0.3721 0.0876 24 H :fxzz -0.0038 0.3736 0.0857 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0212 0.0715 -0.0271 -0.1031 -0.0285 -0.0000 0.0214 2 Li :py 0.1761 -0.2752 -0.0668 -1.6730 -0.1714 -0.0000 0.1043 3 Li :py -0.4279 2.1022 -0.2460 2.8269 0.1663 0.0000 0.0165 4 Li :py 1.1971 -1.3469 0.0953 -0.9836 -0.0463 0.0000 -0.0097 5 Li :dyz -0.0917 -0.0967 -0.7933 -0.0975 1.5976 -0.0000 -0.9582 6 Li :dyz 0.4033 0.4025 3.5581 0.5425 -7.3633 0.0000 4.5263 7 Li :dyz -0.2013 -0.3078 -1.7503 -0.0737 1.6216 -0.0000 -0.8579 8 Li :fxxy -0.0085 0.0293 0.0041 0.0755 0.0323 -0.2431 0.0600 9 Li :fyyy -0.0085 0.0293 0.0041 0.0755 0.0323 0.0810 0.0600 10 Li :fyzz -0.0101 0.0262 -0.0274 0.0877 -0.1014 -0.0000 -0.2208 11 Li :fxxy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 0.7873 -0.1952 12 Li :fyyy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 -0.2624 -0.1952 13 Li :fyzz 0.0249 -0.0565 0.0779 -0.2263 0.4565 0.0000 0.7420 14 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 -0.0202 -0.3340 15 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 0.0067 -0.3340 16 Li :g500 -0.0315 -0.0314 -0.2706 -0.0369 0.5619 -0.0000 -0.3316 17 H :py 0.0006 0.0030 -0.0028 0.0028 -0.0476 -0.0000 -0.0863 18 H :py 0.0000 -0.0071 0.0036 -0.0153 0.1692 0.0000 0.3535 19 H :py 0.0039 0.0133 -0.0324 0.0100 -0.1589 -0.0000 -0.2553 21 H :dyz -0.0018 -0.0002 -0.0079 0.0057 0.0081 -0.0000 -0.0210 22 H :fxxy 0.0001 0.0010 -0.0004 0.0014 -0.0184 -0.0001 -0.0339 23 H :fyyy 0.0001 0.0010 -0.0004 0.0014 -0.0184 0.0000 -0.0339 24 H :fyzz 0.0002 0.0008 -0.0003 0.0003 -0.0149 -0.0000 -0.0297 Orbital 8 9 10 1 Li :py -0.3419 -0.0030 -0.0485 2 Li :py 0.1813 -0.4932 -0.3026 3 Li :py -2.3661 0.1682 -0.0531 4 Li :py 0.6414 -0.0333 0.0119 5 Li :dyz 0.1456 1.2390 -2.9013 6 Li :dyz -0.3360 -5.4239 10.6176 7 Li :dyz 0.0233 0.4446 -1.3893 8 Li :fxxy -0.1720 -0.0018 -0.0110 9 Li :fyyy -0.1720 -0.0018 -0.0110 10 Li :fyzz -0.1826 0.0182 0.1102 11 Li :fxxy 0.4786 0.0792 0.0664 12 Li :fyyy 0.4786 0.0792 0.0664 13 Li :fyzz 0.5105 -0.6447 -0.1705 14 Li :g500 0.0378 0.3968 -1.0122 15 Li :g500 0.0378 0.3968 -1.0122 16 Li :g500 0.0396 0.4186 -1.0185 17 H :py -0.0137 1.0035 0.2326 18 H :py 0.0543 -3.6920 -0.8608 19 H :py -0.0455 2.6359 0.6390 21 H :dyz -0.0067 0.0028 -0.0248 22 H :fxxy -0.0054 0.3721 0.0876 23 H :fyyy -0.0054 0.3721 0.0876 24 H :fyzz -0.0038 0.3736 0.0857 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.7984 -1.6837 -0.7908 3.0971 -0.0000 0.0916 0.2372 2 Li :dxy 3.5794 7.8025 3.7337 -11.5168 0.0000 -0.3572 -0.8557 3 Li :dxy -1.7987 -1.6694 -0.7296 1.4478 -0.0000 0.0404 0.0903 4 Li :fxyz -0.0281 0.1532 -0.3656 -0.1457 -0.0000 0.4349 1.5250 5 Li :fxyz 0.0875 -0.5796 1.1450 0.0824 0.0000 -0.3265 -0.9785 6 Li :g500 -0.2727 -0.5878 -0.2746 1.0738 0.2887 0.1395 0.0554 7 Li :g500 -0.2727 -0.5878 -0.2746 1.0738 -0.2887 0.1395 0.0554 8 Li :g500 -0.2721 -0.5785 -0.3037 1.0784 0.0000 -0.6026 0.2506 10 H :dxy -0.0017 0.0054 -0.0075 -0.0012 0.0000 0.0220 0.0350 11 H :fxyz -0.0004 0.0003 -0.0029 0.0008 0.0000 -0.0148 0.0086 Orbital 8 9 10 1 Li :dxy -0.8293 -0.0324 0.0979 2 Li :dxy 9.9496 0.1775 -0.3162 3 Li :dxy -0.9618 -0.0077 0.0315 4 Li :fxyz 0.0049 -0.2724 0.1731 5 Li :fxyz -0.0072 -0.0470 -0.0897 6 Li :g500 -1.0984 0.0097 0.0208 7 Li :g500 -1.0984 0.0097 0.0208 8 Li :g500 -1.1009 -0.3176 0.1055 9 H :dxy -0.0003 -0.1524 -0.0460 10 H :dxy 0.0029 1.2210 -0.0635 11 H :fxyz -0.0033 0.0095 1.0116 Total CPU time used in SIRIUS : 1.47 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare109 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4542 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 : -8.0154419739127274 Iter. 1: Coupled cluster CC2 energy : -8.0154377084287702 Iter. 2: Coupled cluster CC2 energy : -8.0155454680388694 Iter. 3: Coupled cluster CC2 energy : -8.0155523479013535 Iter. 4: Coupled cluster CC2 energy : -8.0155501986021456 Iter. 5: Coupled cluster CC2 energy : -8.0155508278805456 Iter. 6: Coupled cluster CC2 energy : -8.0155509819079018 Iter. 7: Coupled cluster CC2 energy : -8.0155509557278695 Iter. 8: Coupled cluster CC2 energy : -8.0155509571072336 CC2 energy converged to within 0.10D-07 is -8.015550957107 Final 2-norm of the CC vector function: 2.86451831D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9863931622 Total MP2 energy: -8.0154419739 Total CC2 energy: -8.0155509571 +--------------------------------------------+ ! 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 0.1386597864 3.7731247228 2 0.2239992940 6.0953308522 3 0.2397620328 6.5242567926 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.876891170685968 @@ 1 2 -7.791551663091113 @@ 1 3 -7.775788924340015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5146 % Double Excitation Contribution : 4.4854 % ||T1||/||T2|| : 4.6146 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 | | 0.870687 | | 1 1 | 2 1 | 2 | | 0.357308 | | 1 1 | 3 1 | 3 | | -0.202211 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087299 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.057127 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.098030 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.062197 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.062247 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.052310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7119 % Double Excitation Contribution : 4.2881 % ||T1||/||T2|| : 4.7244 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 | | -0.218257 | | 1 1 | 2 1 | 2 | | 0.755074 | | 1 1 | 3 1 | 3 | | 0.529340 | | 1 1 | 6 1 | 6 | | -0.211286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069387 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.063219 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076234 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.051726 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.066482 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.055298 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.049619 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.047228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0032 % Double Excitation Contribution : 3.9968 % ||T1||/||T2|| : 4.9010 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 | | 0.383895 | | 1 1 | 2 1 | 2 | | -0.408115 | | 1 1 | 3 1 | 3 | | 0.775542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048503 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.042250 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.053123 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.077081 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.058368 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.067663 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.052748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195962 Printed all double excitations greater than 0.039984 -------------------------- 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 0.1191130244 3.2412302726 2 0.2085489918 5.6749067412 3 0.2308756345 6.2824455947 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.896437932661050 @@ 1 2 -7.807001965352800 @@ 1 3 -7.784675322620761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4796 % Double Excitation Contribution (+/-): 0.0000 % / 0.5204 % ||T1||/||T2|| : 13.8258 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 | | 0.823073 | | 1 1 | 2 1 | 2 | | 0.314720 | | 1 1 | 3 1 | 3 | | -0.338169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.023846 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026186 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.025863 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.024977 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.019268 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.014478 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.018702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2608 % Double Excitation Contribution (+/-): 0.0000 % / 0.7392 % ||T1||/||T2|| : 11.5876 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 | | 0.543117 | | 1 1 | 3 1 | 3 | | 0.706047 | | 1 1 | 4 1 | 4 | | -0.219046 | | 1 1 | 7 1 | 7 | | 0.263335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.020632 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036438 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027536 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021777 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.021935 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.019853 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.022571 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.024157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8915 % Double Excitation Contribution (+/-): 0.0000 % / 1.1085 % ||T1||/||T2|| : 9.4452 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 | | -0.530555 | | 1 1 | 2 1 | 2 | | 0.633783 | | 1 1 | 3 1 | 3 | | -0.328038 | | 1 1 | 4 1 | 4 | | 0.269486 | | 1 1 | 6 1 | 6 | | -0.290043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.035507 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.049940 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033551 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.028149 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.022508 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028093 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022042 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.024858 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.022299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021057 ******************************************************************************* -------------------------- 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 0.1742773845 4.7423288696 2 0.2513443904 6.8394287758 3 0.2980972454 8.1116386766 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.841273572575282 @@ 2 2 -7.764206566719986 @@ 2 3 -7.717453711703811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0658 % Double Excitation Contribution : 4.9342 % ||T1||/||T2|| : 4.3894 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 | | 0.790171 | | 2 1 | 2 1 | 2 | | 0.520062 | | 2 1 | 3 1 | 3 | | -0.197000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083140 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079865 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067727 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.061629 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055007 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.056772 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.047247 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.047780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3186 % Double Excitation Contribution : 4.6814 % ||T1||/||T2|| : 4.5123 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 | | -0.558873 | | 2 1 | 2 1 | 2 | | 0.760252 | | 2 1 | 4 1 | 4 | | -0.232533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058548 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.066235 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.054516 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.044048 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073471 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.072160 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.060235 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057426 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.052312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195262 Printed all double excitations greater than 0.043273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8154 % Double Excitation Contribution : 4.1846 % ||T1||/||T2|| : 4.7851 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 | | 0.948827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.069886 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082589 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.065955 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.085265 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.066256 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.045880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040912 ******************************************************************************* -------------------------- 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 0.1594744705 4.3395210886 2 0.2462578922 6.7010181203 3 0.2831125406 7.7038841180 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856076486603612 @@ 2 2 -7.769293064872949 @@ 2 3 -7.732438416466306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3729 % Double Excitation Contribution (+/-): 0.0000 % / 0.6271 % ||T1||/||T2|| : 12.5886 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 | | 0.721850 | | 2 1 | 2 1 | 2 | | 0.563896 | | 2 1 | 3 1 | 3 | | -0.329764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.026946 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028938 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022323 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025158 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022115 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.015969 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9306 % Double Excitation Contribution (+/-): 0.0000 % / 1.0694 % ||T1||/||T2|| : 9.6182 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 | | 0.673678 | | 2 1 | 2 1 | 2 | | -0.641861 | | 2 1 | 3 1 | 3 | | 0.240073 | | 2 1 | 4 1 | 4 | | 0.224728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035694 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038531 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028531 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.032634 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028463 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028281 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028985 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.021927 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.023033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1549 % Double Excitation Contribution (+/-): 0.0000 % / 0.8451 % ||T1||/||T2|| : 10.8319 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 | | 0.407003 | | 2 1 | 3 1 | 3 | | 0.876288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.019682 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022669 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019035 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020713 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.035681 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033706 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.025991 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.025253 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018386 ******************************************************************************* -------------------------- 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 0.1742773845 4.7423288696 2 0.2513443904 6.8394287758 3 0.2980972454 8.1116386766 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.841273572575281 @@ 3 2 -7.764206566719984 @@ 3 3 -7.717453711703803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0658 % Double Excitation Contribution : 4.9342 % ||T1||/||T2|| : 4.3894 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 | | 0.790171 | | 3 1 | 2 1 | 2 | | 0.520062 | | 3 1 | 3 1 | 3 | | -0.197000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083140 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079865 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067727 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.061629 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055007 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.056772 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.047247 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.047780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3186 % Double Excitation Contribution : 4.6814 % ||T1||/||T2|| : 4.5123 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 | | -0.558873 | | 3 1 | 2 1 | 2 | | 0.760252 | | 3 1 | 4 1 | 4 | | -0.232533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058548 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.066235 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.054516 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.044048 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073471 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.072160 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.060235 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057426 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.052312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195262 Printed all double excitations greater than 0.043273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8154 % Double Excitation Contribution : 4.1846 % ||T1||/||T2|| : 4.7851 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 | | 0.948827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.069886 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082589 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.065955 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.085265 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.066256 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.045880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040912 ******************************************************************************* -------------------------- 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 0.1594744705 4.3395210886 2 0.2462578922 6.7010181203 3 0.2831125406 7.7038841180 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856076486603613 @@ 3 2 -7.769293064872945 @@ 3 3 -7.732438416466301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3729 % Double Excitation Contribution (+/-): 0.0000 % / 0.6271 % ||T1||/||T2|| : 12.5886 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 | | 0.721850 | | 3 1 | 2 1 | 2 | | 0.563896 | | 3 1 | 3 1 | 3 | | -0.329764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.026946 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028938 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022323 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025158 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022115 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.015969 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9306 % Double Excitation Contribution (+/-): 0.0000 % / 1.0694 % ||T1||/||T2|| : 9.6182 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 | | 0.673678 | | 3 1 | 2 1 | 2 | | -0.641861 | | 3 1 | 3 1 | 3 | | 0.240073 | | 3 1 | 4 1 | 4 | | 0.224728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035694 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038531 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028531 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.032634 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028463 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028281 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028985 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.021927 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.023033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1549 % Double Excitation Contribution (+/-): 0.0000 % / 0.8451 % ||T1||/||T2|| : 10.8319 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 | | 0.407003 | | 3 1 | 3 1 | 3 | | 0.876288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.019682 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022669 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019035 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020713 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.035681 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033706 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.025991 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.025253 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018386 ******************************************************************************* -------------------------- 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 0.2957495023 8.0477533370 2 0.5581573395 15.1882338146 3 0.5786749904 15.7465474976 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.719801454806651 @@ 4 2 -7.457393617614273 @@ 4 3 -7.436875966666578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3260 % Double Excitation Contribution : 4.6740 % ||T1||/||T2|| : 4.5161 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 | | 0.967456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.092448 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.092180 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.080461 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.074054 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.066875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6075 % Double Excitation Contribution : 5.3925 % ||T1||/||T2|| : 4.1886 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 | | 0.807029 | | 4 1 | 3 1 | 3 | | 0.523777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.050060 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.074608 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.071018 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.062965 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.055480 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.050208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194533 Printed all double excitations greater than 0.046443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1202 % Double Excitation Contribution : 4.8798 % ||T1||/||T2|| : 4.4151 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 | | 0.536687 | | 4 1 | 3 1 | 3 | | -0.810369 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.051939 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.044284 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.056662 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.051688 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.056376 | | 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.058614 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.054246 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.056699 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.048122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044180 ******************************************************************************* -------------------------- 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 0.2968196115 8.0768724888 2 0.5593715898 15.2212752458 3 0.5773021908 15.7091917193 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.718731345636620 @@ 4 2 -7.456179367321192 @@ 4 3 -7.438248766301601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0761 % Double Excitation Contribution (+/-): 0.0000 % / 0.9239 % ||T1||/||T2|| : 10.3556 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 | | 0.985458 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.041338 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.042784 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.034083 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.036569 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.032124 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022006 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.021668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1360 % Double Excitation Contribution (+/-): 0.0000 % / 0.8640 % ||T1||/||T2|| : 10.7117 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 | | -0.750237 | | 4 1 | 3 1 | 3 | | -0.637819 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.031386 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.030791 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.026758 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024802 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.022025 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.019397 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.020420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1302 % Double Excitation Contribution (+/-): 0.0000 % / 0.8698 % ||T1||/||T2|| : 10.6757 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 | | -0.644172 | | 4 1 | 3 1 | 3 | | 0.754954 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.029435 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.028787 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024159 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.023287 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.020499 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.026514 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.026321 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.021486 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.021640 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.020635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018653 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 : -8.0155509571072336 Iter. 1: Coupled cluster CCSD energy : -8.0203780865215606 Iter. 2: Coupled cluster CCSD energy : -8.0231286231850412 Iter. 3: Coupled cluster CCSD energy : -8.0232327176213243 Iter. 4: Coupled cluster CCSD energy : -8.0232749284098048 Iter. 5: Coupled cluster CCSD energy : -8.0232918220843672 Iter. 6: Coupled cluster CCSD energy : -8.0232918979105534 Iter. 7: Coupled cluster CCSD energy : -8.0232904947496095 Iter. 8: Coupled cluster CCSD energy : -8.0232922526976704 Iter. 9: Coupled cluster CCSD energy : -8.0232922660197374 Iter. 10: Coupled cluster CCSD energy : -8.0232922514173470 Iter. 11: Coupled cluster CCSD energy : -8.0232922596927931 CCSD energy converged to within 0.10D-07 is -8.023292259693 Final 2-norm of the CC vector function: 1.25098298D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9863931622 Total RSTAR energy: -8.0155509571 Total CCSD energy: -8.0232922597 +--------------------------------------------+ ! 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 0.1293429236 3.5195999887 2 0.2169295465 5.9029532358 3 0.2334177865 6.3516210702 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.893949336100745 @@ 1 2 -7.806362713212854 @@ 1 3 -7.789874473182068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9301 % Double Excitation Contribution : 10.0699 % ||T1||/||T2|| : 2.9884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.838807 | | 1 1 | 2 1 | 2 | | 0.350760 | | 1 1 | 3 1 | 3 | | -0.207244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101437 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070392 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.130882 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.099831 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.100739 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.082684 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078995 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.073767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189663 Printed all double excitations greater than 0.063466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1912 % Double Excitation Contribution : 8.8088 % ||T1||/||T2|| : 3.2175 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 | | 0.716835 | | 1 1 | 3 1 | 3 | | 0.549617 | | 1 1 | 6 1 | 6 | | -0.206880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079485 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.085802 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.078862 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072475 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088254 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.079965 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.059592 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.062036 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.069392 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.061646 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.080894 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190988 Printed all double excitations greater than 0.059359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6978 % Double Excitation Contribution : 8.3022 % ||T1||/||T2|| : 3.3234 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 | | 0.407302 | | 1 1 | 2 1 | 2 | | -0.422508 | | 1 1 | 3 1 | 3 | | 0.723894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.073813 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.091301 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083729 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.099900 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.077830 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.062590 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.058300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057627 -------------------------- 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 0.1154826714 3.1424433408 2 0.2041960831 5.5564580721 3 0.2259648253 6.1488156788 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.907809588302829 @@ 1 2 -7.819096176567417 @@ 1 3 -7.797327434405246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.0000 % / 1.3533 % ||T1||/||T2|| : 8.5378 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 | | 0.829196 | | 1 1 | 2 1 | 2 | | 0.328224 | | 1 1 | 3 1 | 3 | | -0.318934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.032904 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037412 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041542 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039607 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031882 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026576 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2330 % Double Excitation Contribution (+/-): 0.0000 % / 1.7670 % ||T1||/||T2|| : 7.4560 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 | | 0.558871 | | 1 1 | 3 1 | 3 | | 0.704510 | | 1 1 | 4 1 | 4 | | -0.214301 | | 1 1 | 7 1 | 7 | | 0.253096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030808 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.045161 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043884 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032619 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.037393 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.032799 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029752 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8115 % Double Excitation Contribution (+/-): 0.0000 % / 2.1885 % ||T1||/||T2|| : 6.6853 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 | | -0.521023 | | 1 1 | 2 1 | 2 | | 0.609954 | | 1 1 | 3 1 | 3 | | -0.378561 | | 1 1 | 4 1 | 4 | | 0.264527 | | 1 1 | 6 1 | 6 | | -0.284521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043047 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057213 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043302 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039729 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032388 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032337 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.035023 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029587 ******************************************************************************* -------------------------- 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 0.1652616260 4.4969976001 2 0.2445604053 6.6548271515 3 0.2896141678 7.8808023934 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.858030633698590 @@ 2 2 -7.778731854379566 @@ 2 3 -7.733678091865371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8235 % Double Excitation Contribution : 10.1765 % ||T1||/||T2|| : 2.9710 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 | | 0.755118 | | 2 1 | 2 1 | 2 | | 0.517610 | | 2 1 | 3 1 | 3 | | -0.203945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7787 % Double Excitation Contribution : 9.2213 % ||T1||/||T2|| : 3.1376 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 | | -0.567341 | | 2 1 | 2 1 | 2 | | 0.723083 | | 2 1 | 4 1 | 4 | | -0.231846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7578 % Double Excitation Contribution : 9.2422 % ||T1||/||T2|| : 3.1337 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 | | 0.918422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.190534 Printed all double excitations greater than 0.060802 ******************************************************************************* -------------------------- 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 0.1529047709 4.1607504677 2 0.2404633589 6.5433408470 3 0.2763147592 7.5189070764 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.870387488821958 @@ 2 2 -7.782828900807604 @@ 2 3 -7.746977500457468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution (+/-): 0.0000 % / 1.8995 % ||T1||/||T2|| : 7.1866 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 | | 0.719488 | | 2 1 | 2 1 | 2 | | 0.565153 | | 2 1 | 3 1 | 3 | | -0.316501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7469 % Double Excitation Contribution (+/-): 0.0000 % / 2.2531 % ||T1||/||T2|| : 6.5866 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 | | 0.666079 | | 2 1 | 2 1 | 2 | | -0.647822 | | 2 1 | 3 1 | 3 | | 0.215293 | | 2 1 | 4 1 | 4 | | 0.232688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8910 % Double Excitation Contribution (+/-): 0.0000 % / 2.1090 % ||T1||/||T2|| : 6.8130 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 | | 0.368483 | | 2 1 | 3 1 | 3 | | 0.885865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029045 ******************************************************************************* -------------------------- 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 0.1652616260 4.4969976001 2 0.2445604053 6.6548271515 3 0.2896141678 7.8808023934 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.858030633698590 @@ 3 2 -7.778731854379568 @@ 3 3 -7.733678091865372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8235 % Double Excitation Contribution : 10.1765 % ||T1||/||T2|| : 2.9710 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 | | 0.755118 | | 3 1 | 2 1 | 2 | | 0.517610 | | 3 1 | 3 1 | 3 | | -0.203945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7787 % Double Excitation Contribution : 9.2213 % ||T1||/||T2|| : 3.1376 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 | | -0.567341 | | 3 1 | 2 1 | 2 | | 0.723083 | | 3 1 | 4 1 | 4 | | -0.231846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7578 % Double Excitation Contribution : 9.2422 % ||T1||/||T2|| : 3.1337 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 | | 0.918422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.190534 Printed all double excitations greater than 0.060802 ******************************************************************************* -------------------------- 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 0.1529047709 4.1607504677 2 0.2404633589 6.5433408470 3 0.2763147592 7.5189070764 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.870387488821960 @@ 3 2 -7.782828900807603 @@ 3 3 -7.746977500457470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution (+/-): 0.0000 % / 1.8995 % ||T1||/||T2|| : 7.1866 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 | | 0.719488 | | 3 1 | 2 1 | 2 | | 0.565153 | | 3 1 | 3 1 | 3 | | -0.316501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7469 % Double Excitation Contribution (+/-): 0.0000 % / 2.2531 % ||T1||/||T2|| : 6.5866 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 | | 0.666079 | | 3 1 | 2 1 | 2 | | -0.647822 | | 3 1 | 3 1 | 3 | | 0.215293 | | 3 1 | 4 1 | 4 | | 0.232688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8910 % Double Excitation Contribution (+/-): 0.0000 % / 2.1090 % ||T1||/||T2|| : 6.8130 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 | | 0.368483 | | 3 1 | 3 1 | 3 | | 0.885865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029045 ******************************************************************************* -------------------------- 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 0.2883139426 7.8454214639 2 0.5359607689 14.5842344047 3 0.5603275067 15.2472870691 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.734978317139933 @@ 4 2 -7.487331490767048 @@ 4 3 -7.462964752961190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6463 % Double Excitation Contribution : 9.3537 % ||T1||/||T2|| : 3.1130 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 | | 0.942882 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.112913 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119718 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.104210 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.114494 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100469 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079230 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.066515 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.084273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190417 Printed all double excitations greater than 0.061167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1909 % Double Excitation Contribution : 48.8091 % ||T1||/||T2|| : 1.0241 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 | | 0.379777 | | 4 1 | 3 1 | 3 | | 0.592679 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.186600 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.198582 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.183694 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.198583 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.196073 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.196894 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.183694 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.196894 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.160293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.143096 Printed all double excitations greater than 0.139727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6825 % Double Excitation Contribution : 26.3175 % ||T1||/||T2|| : 1.6732 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 | | 0.845934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.149633 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135076 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.136676 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135076 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109071 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.136677 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109071 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107431 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.112581 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.113030 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.104959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.171677 Printed all double excitations greater than 0.102601 ******************************************************************************* -------------------------- 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 0.2881713987 7.8415426473 2 0.5499339801 14.9644648228 3 0.5684114612 15.4672626599 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.735120861030524 @@ 4 2 -7.473358279584274 @@ 4 3 -7.454880798497176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6432 % Double Excitation Contribution (+/-): 0.0000 % / 2.3568 % ||T1||/||T2|| : 6.4366 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 | | 0.977990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.057792 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061373 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052848 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.058868 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051683 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041266 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034189 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.043664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5929 % Double Excitation Contribution (+/-): 0.0000 % / 2.4071 % ||T1||/||T2|| : 6.3675 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 | | -0.768251 | | 4 1 | 3 1 | 3 | | -0.602459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.045979 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.047275 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042893 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043583 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.037566 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.034371 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035654 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034818 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034923 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031778 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6667 % Double Excitation Contribution (+/-): 0.0000 % / 2.3333 % ||T1||/||T2|| : 6.4698 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 | | -0.606628 | | 4 1 | 3 1 | 3 | | 0.775902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036752 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038519 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.034283 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.036147 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031772 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.043357 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045585 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038715 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.042710 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037286 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030550 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 : -8.0232922596927931 Iter. 1: Coupled cluster CC3 energy : -8.0232922675613114 CC3 energy converged to within 0.10D-07 is -8.023292267561 Final 2-norm of the CC vector function: 3.98033391D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9863931622 Total RSTAR energy: -8.0232922597 Total CC3 energy: -8.0232922676 +--------------------------------------------+ ! 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= 0.233418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1293429442 3.5196005503 2 0.2169295479 5.9029532746 3 0.2334177933 6.3516212542 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.893949323329169 @@ 1 2 -7.806362719653497 @@ 1 3 -7.789874474289161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9301 % Double Excitation Contribution : 10.0699 % ||T1||/||T2|| : 2.9884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.838807 | | 1 1 | 2 1 | 2 | | 0.350760 | | 1 1 | 3 1 | 3 | | -0.207244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101437 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070392 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.130882 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.099831 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.100739 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.082684 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078995 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.073767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189663 Printed all double excitations greater than 0.063466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1912 % Double Excitation Contribution : 8.8088 % ||T1||/||T2|| : 3.2175 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 | | 0.716835 | | 1 1 | 3 1 | 3 | | 0.549617 | | 1 1 | 6 1 | 6 | | -0.206880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079485 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.085802 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.078862 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072475 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088254 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.079965 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.059592 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.062036 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.069392 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.061646 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.080894 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190988 Printed all double excitations greater than 0.059359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6978 % Double Excitation Contribution : 8.3022 % ||T1||/||T2|| : 3.3234 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 | | 0.407303 | | 1 1 | 2 1 | 2 | | -0.422509 | | 1 1 | 3 1 | 3 | | 0.723893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.073813 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.091301 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083729 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.099900 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.077830 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.062590 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.058300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057627 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= 0.233418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129343 3.519601 2 0.216930 5.902953 3 0.233418 6.351621 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 -7.789874474289102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9301 % Double Excitation Contribution : 10.0699 % ||T1||/||T2|| : 2.9884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.838807 | | 1 1 | 2 1 | 2 | | 0.350760 | | 1 1 | 3 1 | 3 | | -0.207244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101437 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070392 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.130882 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.099831 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.100739 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.082684 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078995 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.073767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189663 Printed all double excitations greater than 0.063466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1912 % Double Excitation Contribution : 8.8088 % ||T1||/||T2|| : 3.2175 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 | | 0.716835 | | 1 1 | 3 1 | 3 | | 0.549617 | | 1 1 | 6 1 | 6 | | -0.206880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079485 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.085802 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.078862 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072475 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088254 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.079965 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.059592 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.062036 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.069392 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.061646 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.080894 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190988 Printed all double excitations greater than 0.059359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6978 % Double Excitation Contribution : 8.3022 % ||T1||/||T2|| : 3.3234 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 | | 0.407303 | | 1 1 | 2 1 | 2 | | -0.422509 | | 1 1 | 3 1 | 3 | | 0.723893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.073813 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.091301 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083729 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.099900 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.077830 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.062590 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.058300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057627 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= 0.216930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129343 3.519601 2 0.216930 5.902953 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 -7.806362719653636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9301 % Double Excitation Contribution : 10.0699 % ||T1||/||T2|| : 2.9884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.838807 | | 1 1 | 2 1 | 2 | | 0.350760 | | 1 1 | 3 1 | 3 | | -0.207244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101437 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070392 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.130882 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.099831 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.100739 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.082684 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078995 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.073767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189663 Printed all double excitations greater than 0.063466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1912 % Double Excitation Contribution : 8.8088 % ||T1||/||T2|| : 3.2175 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 | | 0.716835 | | 1 1 | 3 1 | 3 | | 0.549617 | | 1 1 | 6 1 | 6 | | -0.206880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079485 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.085802 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.078862 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072475 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088254 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.079965 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.059592 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.062036 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.069392 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.061646 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.080894 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190988 Printed all double excitations greater than 0.059359 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129343 3.519601 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 -7.893949323329142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9301 % Double Excitation Contribution : 10.0699 % ||T1||/||T2|| : 2.9884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.838807 | | 1 1 | 2 1 | 2 | | 0.350760 | | 1 1 | 3 1 | 3 | | -0.207244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101437 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070392 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.130882 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.099831 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.100739 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.082684 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078995 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.073767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189663 Printed all double excitations greater than 0.063466 -------------------------- 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= 0.225965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1154826609 3.1424430552 2 0.2041960999 5.5564585296 3 0.2259648328 6.1488158844 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.907809606666501 @@ 1 2 -7.819096167623313 @@ 1 3 -7.797327434718984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.0000 % / 1.3533 % ||T1||/||T2|| : 8.5378 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 | | 0.829196 | | 1 1 | 2 1 | 2 | | 0.328224 | | 1 1 | 3 1 | 3 | | -0.318934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.032904 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037412 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041542 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039607 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031882 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026576 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2330 % Double Excitation Contribution (+/-): 0.0000 % / 1.7670 % ||T1||/||T2|| : 7.4560 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 | | 0.558871 | | 1 1 | 3 1 | 3 | | 0.704510 | | 1 1 | 4 1 | 4 | | -0.214301 | | 1 1 | 7 1 | 7 | | 0.253096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030808 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.045161 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043884 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032619 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.037393 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.032799 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029752 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8115 % Double Excitation Contribution (+/-): 0.0000 % / 2.1885 % ||T1||/||T2|| : 6.6853 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 | | -0.521023 | | 1 1 | 2 1 | 2 | | 0.609954 | | 1 1 | 3 1 | 3 | | -0.378561 | | 1 1 | 4 1 | 4 | | 0.264527 | | 1 1 | 6 1 | 6 | | -0.284521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043047 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057213 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043302 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039729 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032388 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032337 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.035023 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029587 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= 0.225965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115483 3.142443 2 0.204196 5.556459 3 0.225965 6.148816 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 -7.797327434718963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.0000 % / 1.3533 % ||T1||/||T2|| : 8.5378 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 | | 0.829196 | | 1 1 | 2 1 | 2 | | 0.328224 | | 1 1 | 3 1 | 3 | | -0.318934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.032904 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037412 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041542 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039607 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031882 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026576 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2330 % Double Excitation Contribution (+/-): 0.0000 % / 1.7670 % ||T1||/||T2|| : 7.4560 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 | | 0.558871 | | 1 1 | 3 1 | 3 | | 0.704510 | | 1 1 | 4 1 | 4 | | -0.214301 | | 1 1 | 7 1 | 7 | | 0.253096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030808 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.045161 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043884 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032619 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.037393 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.032799 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029752 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8115 % Double Excitation Contribution (+/-): 0.0000 % / 2.1885 % ||T1||/||T2|| : 6.6853 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 | | -0.521023 | | 1 1 | 2 1 | 2 | | 0.609954 | | 1 1 | 3 1 | 3 | | -0.378561 | | 1 1 | 4 1 | 4 | | 0.264527 | | 1 1 | 6 1 | 6 | | -0.284521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043047 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057213 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043302 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039729 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032388 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032337 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.035023 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029587 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= 0.204196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115483 3.142443 2 0.204196 5.556459 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 -7.819096167623353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.0000 % / 1.3533 % ||T1||/||T2|| : 8.5378 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 | | 0.829196 | | 1 1 | 2 1 | 2 | | 0.328224 | | 1 1 | 3 1 | 3 | | -0.318934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.032904 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037412 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041542 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039607 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031882 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026576 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2330 % Double Excitation Contribution (+/-): 0.0000 % / 1.7670 % ||T1||/||T2|| : 7.4560 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 | | 0.558871 | | 1 1 | 3 1 | 3 | | 0.704510 | | 1 1 | 4 1 | 4 | | -0.214301 | | 1 1 | 7 1 | 7 | | 0.253096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030808 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.045161 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043884 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032619 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.037393 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.032799 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029752 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026586 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115483 3.142443 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 -7.907809606666501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.0000 % / 1.3533 % ||T1||/||T2|| : 8.5378 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 | | 0.829196 | | 1 1 | 2 1 | 2 | | 0.328224 | | 1 1 | 3 1 | 3 | | -0.318934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.032904 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037412 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041542 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039607 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031882 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026576 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023266 ******************************************************************************* -------------------------- 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= 0.289614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1652616300 4.4969977103 2 0.2445604088 6.6548272477 3 0.2896141702 7.8808024577 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.858030637515275 @@ 2 2 -7.778731858714521 @@ 2 3 -7.733678097371192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8235 % Double Excitation Contribution : 10.1765 % ||T1||/||T2|| : 2.9710 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 | | 0.755118 | | 2 1 | 2 1 | 2 | | 0.517610 | | 2 1 | 3 1 | 3 | | -0.203945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7787 % Double Excitation Contribution : 9.2213 % ||T1||/||T2|| : 3.1376 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 | | -0.567341 | | 2 1 | 2 1 | 2 | | 0.723083 | | 2 1 | 4 1 | 4 | | -0.231846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7578 % Double Excitation Contribution : 9.2422 % ||T1||/||T2|| : 3.1337 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 | | 0.918422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.190534 Printed all double excitations greater than 0.060802 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= 0.289614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165262 4.496998 2 0.244560 6.654827 3 0.289614 7.880802 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 -7.733678097371192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8235 % Double Excitation Contribution : 10.1765 % ||T1||/||T2|| : 2.9710 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 | | 0.755118 | | 2 1 | 2 1 | 2 | | 0.517610 | | 2 1 | 3 1 | 3 | | -0.203945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7787 % Double Excitation Contribution : 9.2213 % ||T1||/||T2|| : 3.1376 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 | | -0.567341 | | 2 1 | 2 1 | 2 | | 0.723083 | | 2 1 | 4 1 | 4 | | -0.231846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7578 % Double Excitation Contribution : 9.2422 % ||T1||/||T2|| : 3.1337 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 | | 0.918422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.190534 Printed all double excitations greater than 0.060802 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= 0.244560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165262 4.496998 2 0.244560 6.654827 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 -7.778731858714522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8235 % Double Excitation Contribution : 10.1765 % ||T1||/||T2|| : 2.9710 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 | | 0.755118 | | 2 1 | 2 1 | 2 | | 0.517610 | | 2 1 | 3 1 | 3 | | -0.203945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7787 % Double Excitation Contribution : 9.2213 % ||T1||/||T2|| : 3.1376 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 | | -0.567341 | | 2 1 | 2 1 | 2 | | 0.723083 | | 2 1 | 4 1 | 4 | | -0.231846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060733 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165262 4.496998 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 -7.858030637515275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8235 % Double Excitation Contribution : 10.1765 % ||T1||/||T2|| : 2.9710 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 | | 0.755118 | | 2 1 | 2 1 | 2 | | 0.517610 | | 2 1 | 3 1 | 3 | | -0.203945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063801 ******************************************************************************* -------------------------- 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= 0.276315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1529047787 4.1607506814 2 0.2404633664 6.5433410521 3 0.2763147692 7.5189073469 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.870387488835725 @@ 2 2 -7.782828901138680 @@ 2 3 -7.746977498386276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution (+/-): 0.0000 % / 1.8995 % ||T1||/||T2|| : 7.1866 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 | | 0.719488 | | 2 1 | 2 1 | 2 | | 0.565153 | | 2 1 | 3 1 | 3 | | -0.316501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7469 % Double Excitation Contribution (+/-): 0.0000 % / 2.2531 % ||T1||/||T2|| : 6.5866 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 | | 0.666079 | | 2 1 | 2 1 | 2 | | -0.647822 | | 2 1 | 3 1 | 3 | | 0.215293 | | 2 1 | 4 1 | 4 | | 0.232688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8910 % Double Excitation Contribution (+/-): 0.0000 % / 2.1090 % ||T1||/||T2|| : 6.8130 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 | | 0.368483 | | 2 1 | 3 1 | 3 | | 0.885865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029045 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= 0.276315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152905 4.160751 2 0.240463 6.543341 3 0.276315 7.518907 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 -7.746977498386275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution (+/-): 0.0000 % / 1.8995 % ||T1||/||T2|| : 7.1866 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 | | 0.719488 | | 2 1 | 2 1 | 2 | | 0.565153 | | 2 1 | 3 1 | 3 | | -0.316501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7469 % Double Excitation Contribution (+/-): 0.0000 % / 2.2531 % ||T1||/||T2|| : 6.5866 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 | | 0.666079 | | 2 1 | 2 1 | 2 | | -0.647822 | | 2 1 | 3 1 | 3 | | 0.215293 | | 2 1 | 4 1 | 4 | | 0.232688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8910 % Double Excitation Contribution (+/-): 0.0000 % / 2.1090 % ||T1||/||T2|| : 6.8130 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 | | 0.368483 | | 2 1 | 3 1 | 3 | | 0.885865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029045 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= 0.240463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152905 4.160751 2 0.240463 6.543341 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 -7.782828901138679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution (+/-): 0.0000 % / 1.8995 % ||T1||/||T2|| : 7.1866 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 | | 0.719488 | | 2 1 | 2 1 | 2 | | 0.565153 | | 2 1 | 3 1 | 3 | | -0.316501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7469 % Double Excitation Contribution (+/-): 0.0000 % / 2.2531 % ||T1||/||T2|| : 6.5866 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 | | 0.666079 | | 2 1 | 2 1 | 2 | | -0.647822 | | 2 1 | 3 1 | 3 | | 0.215293 | | 2 1 | 4 1 | 4 | | 0.232688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030021 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152905 4.160751 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 -7.870387488835725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution (+/-): 0.0000 % / 1.8995 % ||T1||/||T2|| : 7.1866 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 | | 0.719488 | | 2 1 | 2 1 | 2 | | 0.565153 | | 2 1 | 3 1 | 3 | | -0.316501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027564 ******************************************************************************* -------------------------- 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= 0.289614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1652616300 4.4969977103 2 0.2445604088 6.6548272477 3 0.2896141702 7.8808024577 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.858030637515276 @@ 3 2 -7.778731858714524 @@ 3 3 -7.733678097371204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8235 % Double Excitation Contribution : 10.1765 % ||T1||/||T2|| : 2.9710 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 | | 0.755118 | | 3 1 | 2 1 | 2 | | 0.517610 | | 3 1 | 3 1 | 3 | | -0.203945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7787 % Double Excitation Contribution : 9.2213 % ||T1||/||T2|| : 3.1376 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 | | -0.567341 | | 3 1 | 2 1 | 2 | | 0.723083 | | 3 1 | 4 1 | 4 | | -0.231846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7578 % Double Excitation Contribution : 9.2422 % ||T1||/||T2|| : 3.1337 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 | | 0.918422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.190534 Printed all double excitations greater than 0.060802 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= 0.289614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165262 4.496998 2 0.244560 6.654827 3 0.289614 7.880802 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 -7.733678097371204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8235 % Double Excitation Contribution : 10.1765 % ||T1||/||T2|| : 2.9710 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 | | 0.755118 | | 3 1 | 2 1 | 2 | | 0.517610 | | 3 1 | 3 1 | 3 | | -0.203945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7787 % Double Excitation Contribution : 9.2213 % ||T1||/||T2|| : 3.1376 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 | | -0.567341 | | 3 1 | 2 1 | 2 | | 0.723083 | | 3 1 | 4 1 | 4 | | -0.231846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7578 % Double Excitation Contribution : 9.2422 % ||T1||/||T2|| : 3.1337 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 | | 0.918422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.190534 Printed all double excitations greater than 0.060802 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= 0.244560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165262 4.496998 2 0.244560 6.654827 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 -7.778731858714524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8235 % Double Excitation Contribution : 10.1765 % ||T1||/||T2|| : 2.9710 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 | | 0.755118 | | 3 1 | 2 1 | 2 | | 0.517610 | | 3 1 | 3 1 | 3 | | -0.203945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7787 % Double Excitation Contribution : 9.2213 % ||T1||/||T2|| : 3.1376 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 | | -0.567341 | | 3 1 | 2 1 | 2 | | 0.723083 | | 3 1 | 4 1 | 4 | | -0.231846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060733 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165262 4.496998 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 -7.858030637515275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8235 % Double Excitation Contribution : 10.1765 % ||T1||/||T2|| : 2.9710 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 | | 0.755118 | | 3 1 | 2 1 | 2 | | 0.517610 | | 3 1 | 3 1 | 3 | | -0.203945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063801 ******************************************************************************* -------------------------- 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= 0.276315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1529047787 4.1607506814 2 0.2404633664 6.5433410521 3 0.2763147692 7.5189073469 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.870387488835725 @@ 3 2 -7.782828901138680 @@ 3 3 -7.746977498386284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution (+/-): 0.0000 % / 1.8995 % ||T1||/||T2|| : 7.1866 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 | | 0.719488 | | 3 1 | 2 1 | 2 | | 0.565153 | | 3 1 | 3 1 | 3 | | -0.316501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7469 % Double Excitation Contribution (+/-): 0.0000 % / 2.2531 % ||T1||/||T2|| : 6.5866 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 | | 0.666079 | | 3 1 | 2 1 | 2 | | -0.647822 | | 3 1 | 3 1 | 3 | | 0.215293 | | 3 1 | 4 1 | 4 | | 0.232688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8910 % Double Excitation Contribution (+/-): 0.0000 % / 2.1090 % ||T1||/||T2|| : 6.8130 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 | | 0.368483 | | 3 1 | 3 1 | 3 | | 0.885865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029045 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= 0.276315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152905 4.160751 2 0.240463 6.543341 3 0.276315 7.518907 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 -7.746977498386284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution (+/-): 0.0000 % / 1.8995 % ||T1||/||T2|| : 7.1866 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 | | 0.719488 | | 3 1 | 2 1 | 2 | | 0.565153 | | 3 1 | 3 1 | 3 | | -0.316501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7469 % Double Excitation Contribution (+/-): 0.0000 % / 2.2531 % ||T1||/||T2|| : 6.5866 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 | | 0.666079 | | 3 1 | 2 1 | 2 | | -0.647822 | | 3 1 | 3 1 | 3 | | 0.215293 | | 3 1 | 4 1 | 4 | | 0.232688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8910 % Double Excitation Contribution (+/-): 0.0000 % / 2.1090 % ||T1||/||T2|| : 6.8130 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 | | 0.368483 | | 3 1 | 3 1 | 3 | | 0.885865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029045 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= 0.240463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152905 4.160751 2 0.240463 6.543341 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 -7.782828901138680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution (+/-): 0.0000 % / 1.8995 % ||T1||/||T2|| : 7.1866 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 | | 0.719488 | | 3 1 | 2 1 | 2 | | 0.565153 | | 3 1 | 3 1 | 3 | | -0.316501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7469 % Double Excitation Contribution (+/-): 0.0000 % / 2.2531 % ||T1||/||T2|| : 6.5866 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 | | 0.666079 | | 3 1 | 2 1 | 2 | | -0.647822 | | 3 1 | 3 1 | 3 | | 0.215293 | | 3 1 | 4 1 | 4 | | 0.232688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030021 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152905 4.160751 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 -7.870387488835726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution (+/-): 0.0000 % / 1.8995 % ||T1||/||T2|| : 7.1866 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 | | 0.719488 | | 3 1 | 2 1 | 2 | | 0.565153 | | 3 1 | 3 1 | 3 | | -0.316501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027564 ******************************************************************************* -------------------------- 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= 0.560328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2883139459 7.8454215554 2 0.5359607744 14.5842345529 3 0.5603275113 15.2472871921 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.734978321646650 @@ 4 2 -7.487331493189868 @@ 4 3 -7.462964756308852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6463 % Double Excitation Contribution : 9.3537 % ||T1||/||T2|| : 3.1130 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 | | 0.942882 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.112913 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119718 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.104210 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.114494 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100469 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079230 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.066515 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.084273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190417 Printed all double excitations greater than 0.061167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1909 % Double Excitation Contribution : 48.8091 % ||T1||/||T2|| : 1.0241 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 | | 0.379777 | | 4 1 | 3 1 | 3 | | 0.592679 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.186600 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.198582 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.183694 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.198582 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.196073 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.196894 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.183694 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.196894 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.160293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.143096 Printed all double excitations greater than 0.139727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6825 % Double Excitation Contribution : 26.3175 % ||T1||/||T2|| : 1.6732 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 | | 0.845934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.149633 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135076 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.136676 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135076 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109071 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.136677 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109071 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107431 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.112581 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.113030 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.104959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.171677 Printed all double excitations greater than 0.102601 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= 0.560328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288314 7.845422 2 0.535961 14.584235 3 0.560328 15.247287 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 -7.462964756308851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6463 % Double Excitation Contribution : 9.3537 % ||T1||/||T2|| : 3.1130 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 | | 0.942882 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.112913 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119718 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.104210 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.114494 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100469 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079230 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.066515 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.084273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190417 Printed all double excitations greater than 0.061167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1909 % Double Excitation Contribution : 48.8091 % ||T1||/||T2|| : 1.0241 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 | | 0.379777 | | 4 1 | 3 1 | 3 | | 0.592679 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.186600 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.198582 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.183694 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.198582 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.196073 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.196894 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.183694 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.196894 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.160293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.143096 Printed all double excitations greater than 0.139727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6825 % Double Excitation Contribution : 26.3175 % ||T1||/||T2|| : 1.6732 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 | | 0.845934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.149633 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135076 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.136676 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135076 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109071 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.136677 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109071 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107431 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.112581 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.113030 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.104959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.171677 Printed all double excitations greater than 0.102601 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= 0.535961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288314 7.845422 2 0.535961 14.584235 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 -7.487331493189867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6463 % Double Excitation Contribution : 9.3537 % ||T1||/||T2|| : 3.1130 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 | | 0.942882 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.112913 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119718 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.104210 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.114494 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100469 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079230 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.066515 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.084273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190417 Printed all double excitations greater than 0.061167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1909 % Double Excitation Contribution : 48.8091 % ||T1||/||T2|| : 1.0241 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 | | 0.379777 | | 4 1 | 3 1 | 3 | | 0.592679 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.186600 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.198582 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.183694 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.198582 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.196073 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.196894 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.183694 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.196894 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.160293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.143096 Printed all double excitations greater than 0.139727 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288314 7.845422 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 -7.734978321646651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6463 % Double Excitation Contribution : 9.3537 % ||T1||/||T2|| : 3.1130 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 | | 0.942882 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.112913 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119718 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.104210 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.114494 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100469 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079230 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.066515 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.084273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190417 Printed all double excitations greater than 0.061167 ******************************************************************************* -------------------------- 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= 0.568411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2881714073 7.8415428822 2 0.5499339896 14.9644650807 3 0.5684114712 15.4672629315 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.735120860267058 @@ 4 2 -7.473358277976951 @@ 4 3 -7.454880796385933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6432 % Double Excitation Contribution (+/-): 0.0000 % / 2.3568 % ||T1||/||T2|| : 6.4366 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 | | 0.977990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.057792 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061373 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052848 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.058868 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051683 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041266 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034189 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.043664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5929 % Double Excitation Contribution (+/-): 0.0000 % / 2.4071 % ||T1||/||T2|| : 6.3675 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 | | -0.768251 | | 4 1 | 3 1 | 3 | | -0.602459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.045979 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.047275 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042893 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043583 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.037566 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.034371 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035654 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034818 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034923 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031778 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6667 % Double Excitation Contribution (+/-): 0.0000 % / 2.3333 % ||T1||/||T2|| : 6.4698 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 | | -0.606628 | | 4 1 | 3 1 | 3 | | 0.775902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036752 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038519 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.034283 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.036147 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031772 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.043357 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045585 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038715 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.042710 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037286 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030550 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= 0.568411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288171 7.841543 2 0.549934 14.964465 3 0.568411 15.467263 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 -7.454880796385933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6432 % Double Excitation Contribution (+/-): 0.0000 % / 2.3568 % ||T1||/||T2|| : 6.4366 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 | | 0.977990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.057792 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061373 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052848 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.058868 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051683 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041266 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034189 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.043664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5929 % Double Excitation Contribution (+/-): 0.0000 % / 2.4071 % ||T1||/||T2|| : 6.3675 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 | | -0.768251 | | 4 1 | 3 1 | 3 | | -0.602459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.045979 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.047275 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042893 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043583 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.037566 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.034371 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035654 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034818 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034923 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031778 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6667 % Double Excitation Contribution (+/-): 0.0000 % / 2.3333 % ||T1||/||T2|| : 6.4698 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 | | -0.606628 | | 4 1 | 3 1 | 3 | | 0.775902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036752 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038519 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.034283 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.036147 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031772 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.043357 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045585 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038715 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.042710 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037286 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030550 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= 0.549934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288171 7.841543 2 0.549934 14.964465 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 -7.473358277976952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6432 % Double Excitation Contribution (+/-): 0.0000 % / 2.3568 % ||T1||/||T2|| : 6.4366 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 | | 0.977990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.057792 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061373 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052848 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.058868 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051683 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041266 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034189 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.043664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5929 % Double Excitation Contribution (+/-): 0.0000 % / 2.4071 % ||T1||/||T2|| : 6.3675 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 | | -0.768251 | | 4 1 | 3 1 | 3 | | -0.602459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.045979 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.047275 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042893 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043583 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.037566 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.034371 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035654 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034818 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034923 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031778 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031029 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288171 7.841543 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 -7.735120860267058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6432 % Double Excitation Contribution (+/-): 0.0000 % / 2.3568 % ||T1||/||T2|| : 6.4366 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 | | 0.977990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.057792 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061373 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052848 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.058868 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051683 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041266 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034189 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.043664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030704 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9863931622 Total MP2 energy: -8.0154419739 Total CC2 energy: -8.0155509571 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1386598 | 3.77312 | 30432.305 | 95.51 | | ^1A1 | 2 | 0.2239993 | 6.09533 | 49162.162 | 95.71 | | ^1A1 | 3 | 0.2397620 | 6.52426 | 52621.683 | 96.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1191130 | 3.24123 | 26142.287 | 99.48 | | ^3A1 | 2 | 0.2085490 | 5.67491 | 45771.213 | 99.26 | | ^3A1 | 3 | 0.2308756 | 6.28245 | 50671.344 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1742774 | 4.74233 | 38249.464 | 95.07 | | ^1B1 | 2 | 0.2513444 | 6.83943 | 55163.717 | 95.32 | | ^1B1 | 3 | 0.2980972 | 8.11164 | 65424.782 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1594745 | 4.33952 | 35000.600 | 99.37 | | ^3B1 | 2 | 0.2462579 | 6.70102 | 54047.360 | 98.93 | | ^3B1 | 3 | 0.2831125 | 7.70388 | 62136.020 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1742774 | 4.74233 | 38249.464 | 95.07 | | ^1B2 | 2 | 0.2513444 | 6.83943 | 55163.717 | 95.32 | | ^1B2 | 3 | 0.2980972 | 8.11164 | 65424.782 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1594745 | 4.33952 | 35000.600 | 99.37 | | ^3B2 | 2 | 0.2462579 | 6.70102 | 54047.360 | 98.93 | | ^3B2 | 3 | 0.2831125 | 7.70388 | 62136.020 | 99.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2957495 | 8.04775 | 64909.512 | 95.33 | | ^1A2 | 2 | 0.5581573 | 15.18823 | 122501.375 | 94.61 | | ^1A2 | 3 | 0.5786750 | 15.74655 | 127004.479 | 95.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2968196 | 8.07687 | 65144.374 | 99.08 | | ^3A2 | 2 | 0.5593716 | 15.22128 | 122767.872 | 99.14 | | ^3A2 | 3 | 0.5773022 | 15.70919 | 126703.184 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8768911707 2 ^1A1 -7.7915516631 3 ^1A1 -7.7757889243 1 ^3A1 -7.8964379327 2 ^3A1 -7.8070019654 3 ^3A1 -7.7846753226 1 ^1B1 -7.8412735726 2 ^1B1 -7.7642065667 3 ^1B1 -7.7174537117 1 ^3B1 -7.8560764866 2 ^3B1 -7.7692930649 3 ^3B1 -7.7324384165 1 ^1B2 -7.8412735726 2 ^1B2 -7.7642065667 3 ^1B2 -7.7174537117 1 ^3B2 -7.8560764866 2 ^3B2 -7.7692930649 3 ^3B2 -7.7324384165 1 ^1A2 -7.7198014548 2 ^1A2 -7.4573936176 3 ^1A2 -7.4368759667 1 ^3A2 -7.7187313456 2 ^3A2 -7.4561793673 3 ^3A2 -7.4382487663 Total SCF energy: -7.9863931622 Total RSTAR energy: -8.0155509571 Total CCSD energy: -8.0232922597 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1293429 | 3.51960 | 28387.490 | 89.93 | | ^1A1 | 2 | 0.2169295 | 5.90295 | 47610.532 | 91.19 | | ^1A1 | 3 | 0.2334178 | 6.35162 | 51229.282 | 91.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1154827 | 3.14244 | 25345.516 | 98.65 | | ^3A1 | 2 | 0.2041961 | 5.55646 | 44815.860 | 98.23 | | ^3A1 | 3 | 0.2259648 | 6.14882 | 49593.546 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1652616 | 4.49700 | 36270.734 | 89.82 | | ^1B1 | 2 | 0.2445604 | 6.65483 | 53674.804 | 90.78 | | ^1B1 | 3 | 0.2896142 | 7.88080 | 63562.962 | 90.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1529048 | 4.16075 | 33558.718 | 98.10 | | ^3B1 | 2 | 0.2404634 | 6.54334 | 52775.607 | 97.75 | | ^3B1 | 3 | 0.2763148 | 7.51891 | 60644.079 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1652616 | 4.49700 | 36270.734 | 89.82 | | ^1B2 | 2 | 0.2445604 | 6.65483 | 53674.804 | 90.78 | | ^1B2 | 3 | 0.2896142 | 7.88080 | 63562.962 | 90.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1529048 | 4.16075 | 33558.718 | 98.10 | | ^3B2 | 2 | 0.2404634 | 6.54334 | 52775.607 | 97.75 | | ^3B2 | 3 | 0.2763148 | 7.51891 | 60644.079 | 97.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2883139 | 7.84542 | 63277.596 | 90.65 | | ^1A2 | 2 | 0.5359608 | 14.58423 | 117629.791 | 51.19 | | ^1A2 | 3 | 0.5603275 | 15.24729 | 122977.672 | 73.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2881714 | 7.84154 | 63246.311 | 97.64 | | ^3A2 | 2 | 0.5499340 | 14.96446 | 120696.556 | 97.59 | | ^3A2 | 3 | 0.5684115 | 15.46726 | 124751.895 | 97.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8939493361 2 ^1A1 -7.8063627132 3 ^1A1 -7.7898744732 1 ^3A1 -7.9078095883 2 ^3A1 -7.8190961766 3 ^3A1 -7.7973274344 1 ^1B1 -7.8580306337 2 ^1B1 -7.7787318544 3 ^1B1 -7.7336780919 1 ^3B1 -7.8703874888 2 ^3B1 -7.7828289008 3 ^3B1 -7.7469775005 1 ^1B2 -7.8580306337 2 ^1B2 -7.7787318544 3 ^1B2 -7.7336780919 1 ^3B2 -7.8703874888 2 ^3B2 -7.7828289008 3 ^3B2 -7.7469775005 1 ^1A2 -7.7349783171 2 ^1A2 -7.4873314908 3 ^1A2 -7.4629647530 1 ^3A2 -7.7351208610 2 ^3A2 -7.4733582796 3 ^3A2 -7.4548807985 Total SCF energy: -7.9863931622 Total RSTAR energy: -8.0232922597 Total CC3 energy: -8.0232922676 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1293429 | 3.51960 | 28387.495 | 89.93 | | ^1A1 | 2 | 0.2169295 | 5.90295 | 47610.532 | 91.19 | | ^1A1 | 3 | 0.2334178 | 6.35162 | 51229.284 | 91.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1154827 | 3.14244 | 25345.514 | 98.65 | | ^3A1 | 2 | 0.2041961 | 5.55646 | 44815.863 | 98.23 | | ^3A1 | 3 | 0.2259648 | 6.14882 | 49593.548 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1652616 | 4.49700 | 36270.735 | 89.82 | | ^1B1 | 2 | 0.2445604 | 6.65483 | 53674.805 | 90.78 | | ^1B1 | 3 | 0.2896142 | 7.88080 | 63562.963 | 90.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1529048 | 4.16075 | 33558.720 | 98.10 | | ^3B1 | 2 | 0.2404634 | 6.54334 | 52775.608 | 97.75 | | ^3B1 | 3 | 0.2763148 | 7.51891 | 60644.082 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1652616 | 4.49700 | 36270.735 | 89.82 | | ^1B2 | 2 | 0.2445604 | 6.65483 | 53674.805 | 90.78 | | ^1B2 | 3 | 0.2896142 | 7.88080 | 63562.963 | 90.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1529048 | 4.16075 | 33558.720 | 98.10 | | ^3B2 | 2 | 0.2404634 | 6.54334 | 52775.608 | 97.75 | | ^3B2 | 3 | 0.2763148 | 7.51891 | 60644.082 | 97.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2883139 | 7.84542 | 63277.596 | 90.65 | | ^1A2 | 2 | 0.5359608 | 14.58423 | 117629.792 | 51.19 | | ^1A2 | 3 | 0.5603275 | 15.24729 | 122977.673 | 73.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2881714 | 7.84154 | 63246.313 | 97.64 | | ^3A2 | 2 | 0.5499340 | 14.96447 | 120696.559 | 97.59 | | ^3A2 | 3 | 0.5684115 | 15.46726 | 124751.897 | 97.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8939493233 2 ^1A1 -7.8063627197 3 ^1A1 -7.7898744743 1 ^3A1 -7.9078096067 2 ^3A1 -7.8190961676 3 ^3A1 -7.7973274347 1 ^1B1 -7.8580306375 2 ^1B1 -7.7787318587 3 ^1B1 -7.7336780974 1 ^3B1 -7.8703874888 2 ^3B1 -7.7828289011 3 ^3B1 -7.7469774984 1 ^1B2 -7.8580306375 2 ^1B2 -7.7787318587 3 ^1B2 -7.7336780974 1 ^3B2 -7.8703874888 2 ^3B2 -7.7828289011 3 ^3B2 -7.7469774984 1 ^1A2 -7.7349783216 2 ^1A2 -7.4873314932 3 ^1A2 -7.4629647563 1 ^3A2 -7.7351208603 2 ^3A2 -7.4733582780 3 ^3A2 -7.4548807964 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 874.965 228.279 Date and time (Linux) : Sat Jan 18 07:30:44 2020 Host name : nazare109 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 39 seconds Total wall time used in DALTON: 3 minutes 49 seconds Date and time (Linux) : Sat Jan 18 07:30:44 2020 Host name : nazare109