************************************************************************ *************** 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 07:26:53 2020 Host name : cribbar001 * 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 1.100 ******************************************************************* *********** 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 -0.13816438 Isotope 1 1 : 0.00000000 0.00000000 0.96183562 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 -0.1381643804 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.298594 0.000000 1.000000 0.000000 IC 0.298594 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1692529.56 MHz ( 56.456709 cm-1) @ Nuclear repulsion energy : 2.727272727273 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 0.54734248 1.39120572 4.64056279 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.52 seconds Total CPU time used in HERMIT: 1.74 seconds Total wall time used in HERMIT: 0.59 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 -2.617379 -0.465086 -0.149672 -0.071864 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 07:26:54 2020 Host name : cribbar001 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 0.70 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -7.29702045750 2.00D+00 -7.30D+00 2 0 0 0 Virial theorem: -V/T = 1.782261 @ MULPOP Li 0.56; H -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.39991324845 3.15D-01 -1.03D-01 2 0 0 0 Virial theorem: -V/T = 1.844539 @ MULPOP Li -0.19; H 0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.40990385027 8.14D-02 -9.99D-03 2 0 0 0 Virial theorem: -V/T = 1.850776 @ MULPOP Li -0.25; H 0.25; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.41237462522 4.00D-02 -2.47D-03 2 0 0 0 Virial theorem: -V/T = 1.852075 @ MULPOP Li -0.17; H 0.17; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.41358907915 1.17D-02 -1.21D-03 2 0 0 0 Virial theorem: -V/T = 1.852423 @ MULPOP Li -0.09; H 0.09; ----------------------------------------------------------------------------- @ 6 -7.41373767043 2.92D-03 -1.49D-04 2 0 0 0 Virial theorem: -V/T = 1.852381 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 7 -7.41374768515 3.50D-04 -1.00D-05 2 0 0 0 Virial theorem: -V/T = 1.852395 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 8 -7.41374774571 5.78D-05 -6.06D-08 2 0 0 0 Virial theorem: -V/T = 1.852389 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 9 -7.41374774652 8.37D-06 -8.09D-10 2 0 0 0 Virial theorem: -V/T = 1.852391 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 10 -7.41374774655 1.41D-06 -3.07D-11 2 0 0 0 Virial theorem: -V/T = 1.852390 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 11 -7.41374774655 3.34D-07 -4.55D-13 2 0 0 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -7.413747746548 3.34D-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 -2.68544863 -0.28162680 -0.00344891 0.04930945 0.05145400 0.14756084 0.17108962 0.17149545 0.18175801 0.35327940 0.39456665 0.44774804 0.45707052 0.46297256 0.50653971 0.68442561 0.79476456 0.93337163 0.99042665 1.04751927 1.18855573 1.24037678 2 B1 0.02982600 0.09613223 0.17609843 0.25435130 0.45014604 0.49444359 0.50307748 0.56676412 0.96898521 1.09908513 1.23744291 1.24846857 1.27771371 1.34717919 1.81969758 1.98059782 2.95192917 3.52426751 4.88089235 5.90202515 3 B2 0.02982600 0.09613223 0.17609843 0.25435130 0.45014604 0.49444359 0.50307748 0.56676412 0.96898521 1.09908513 1.23744291 1.24846857 1.27771371 1.34717919 1.81969758 1.98059782 2.95192917 3.52426751 4.88089235 5.90202515 4 A2 0.17108962 0.45707052 0.50653971 0.99042665 1.24037678 1.24925683 1.31305716 1.94372455 3.20073300 6.23831880 8.82755943 E(LUMO) : -0.00344891 au (symmetry 1) - E(HOMO) : -0.28162680 au (symmetry 1) ------------------------------------------ gap : 0.27817789 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.436 0.406 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.413747746548 @ Nuclear repulsion: 2.727272727273 @ Electronic energy: -10.141020473821 @ Final gradient norm: 0.000000334255 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : cribbar001 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 1.0057 0.0619 -0.0169 0.0262 0.0185 -0.0980 -0.0000 2 Li :s 0.0307 0.5427 0.0063 -0.0128 -0.0452 -0.0392 -0.0000 3 Li :s 0.2578 0.0498 13.5954 7.3952 47.4032 57.4033 -0.0000 4 Li :s 0.2617 0.4623 -20.0773 -33.7724 -68.0973 -97.6155 0.0000 5 Li :s -0.0085 0.0216 2.4773 3.8971 5.9747 5.8266 -0.0000 6 Li :pz 0.0545 0.2074 -0.0832 -0.0629 0.0630 -0.0178 0.0000 7 Li :pz 0.0242 0.0037 -0.3410 -2.4936 -0.0236 -5.9973 -0.0000 8 Li :pz 0.0011 0.0645 0.2257 -1.7494 2.1003 -0.3598 -0.0000 9 Li :pz -0.0002 0.0027 -0.5290 1.4292 -1.0820 0.4707 0.0000 10 Li :dxx -0.0190 -0.0087 0.0103 0.0940 0.0190 0.1713 0.4082 11 Li :dyy -0.0190 -0.0087 0.0103 0.0940 0.0190 0.1713 -0.4082 12 Li :dzz -0.0107 -0.0122 -0.0918 0.2286 -0.3828 -0.3095 0.0000 13 Li :dxx -0.0681 0.0057 0.4583 0.4512 1.2059 3.6774 -1.8274 14 Li :dyy -0.0681 0.0057 0.4583 0.4512 1.2059 3.6774 1.8274 15 Li :dzz -0.0672 0.0171 0.6382 0.0449 2.2487 3.3441 -0.0000 16 Li :dxx -0.0404 -0.0320 2.3055 3.7329 7.8613 11.6605 0.9069 17 Li :dyy -0.0404 -0.0320 2.3055 3.7329 7.8613 11.6605 -0.9069 18 Li :dzz -0.0402 -0.0313 2.5318 3.3071 8.3271 13.2861 -0.0000 19 Li :fxxz -0.0014 0.0135 0.0591 0.0362 0.1675 0.5172 0.0135 20 Li :fyyz -0.0014 0.0135 0.0591 0.0362 0.1675 0.5172 -0.0135 21 Li :fzzz -0.0014 0.0111 0.0406 0.1004 0.1092 0.4116 -0.0000 22 Li :fxxz -0.0016 0.0158 0.1379 0.0076 0.4001 1.2115 -0.0426 23 Li :fyyz -0.0016 0.0158 0.1379 0.0076 0.4001 1.2115 0.0426 24 Li :fzzz -0.0020 0.0145 0.1681 -0.0517 0.5000 1.2876 -0.0000 25 Li :g500 0.0009 -0.0005 -0.0085 0.0062 -0.0176 -0.0605 0.1392 26 Li :g500 0.0018 -0.0011 -0.0169 0.0124 -0.0351 -0.1211 -0.0000 27 Li :g500 0.0015 -0.0032 -0.0293 0.0352 -0.1125 -0.1183 0.1392 28 Li :g500 0.0009 -0.0005 -0.0085 0.0062 -0.0176 -0.0605 -0.1392 29 Li :g500 0.0015 -0.0032 -0.0293 0.0352 -0.1125 -0.1183 -0.1392 30 Li :g500 0.0007 -0.0028 -0.0207 0.0380 -0.0941 -0.0567 0.0000 31 H :s 0.4433 0.8289 -0.1939 -0.1289 0.1950 0.1558 0.0000 32 H :s -0.1348 -0.0073 0.1019 0.0665 0.2095 0.6501 0.0000 33 H :s -0.3014 -0.0472 0.8773 1.0704 2.2296 8.3003 -0.0000 34 H :s -0.1306 -0.1174 -4.6676 9.6633 -16.0978 -21.2747 0.0000 35 H :pz -0.0318 0.0075 0.0033 0.0481 -0.0055 0.0901 -0.0000 36 H :pz 0.0707 -0.0270 -0.0112 -0.2045 -0.0009 -0.3899 0.0000 37 H :pz 0.0349 0.0257 -0.1319 -0.5570 -0.3179 -1.0591 0.0000 41 H :dxx -0.0071 -0.0014 0.0152 0.0037 0.0326 0.0816 0.0002 42 H :dyy -0.0071 -0.0014 0.0152 0.0037 0.0326 0.0816 -0.0002 43 H :dzz -0.0169 -0.0064 0.0152 0.0333 0.0285 0.0805 -0.0000 44 H :fxxz -0.0053 0.0026 0.0003 0.0180 -0.0016 0.0312 -0.0002 45 H :fyyz -0.0053 0.0026 0.0003 0.0180 -0.0016 0.0312 0.0002 46 H :fzzz -0.0059 0.0028 0.0006 0.0163 -0.0016 0.0325 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0365 -0.2083 -0.2633 -0.0307 -0.3130 2 Li :s -0.1566 -0.4505 -0.6565 0.0586 -0.4031 3 Li :s -81.2003 18.1368 121.4528 65.8628 20.5993 4 Li :s 94.2058 31.2625-167.7191 7.3052 22.0469 5 Li :s -5.3139 -2.9038 6.9169 -1.1398 -1.5941 6 Li :pz 0.1328 0.0024 -0.0740 0.2505 0.0460 7 Li :pz -2.3416 3.4726 -9.9642 8.0131 -1.4746 8 Li :pz -4.3973 4.4810 2.8322 5.9717 2.2392 9 Li :pz 1.1403 -1.0146 -0.2484 -0.9354 -0.2236 10 Li :dxx -0.0605 -0.2205 0.8279 -0.2458 -0.3625 11 Li :dyy -0.0605 -0.2205 0.8279 -0.2458 -0.3625 12 Li :dzz 0.9099 -1.0340 -1.6789 -3.3091 -1.0391 13 Li :dxx -1.1478 1.2131 6.2494 0.6667 4.2564 14 Li :dyy -1.1478 1.2131 6.2494 0.6667 4.2564 15 Li :dzz -4.4412 2.5381 11.0791 10.4137 2.1803 16 Li :dxx -11.6741 -3.3531 22.4006 0.1203 -2.5720 17 Li :dyy -11.6741 -3.3531 22.4006 0.1203 -2.5720 18 Li :dzz -12.3553 -1.0994 24.6489 1.7149 0.0466 19 Li :fxxz -0.2071 0.2094 1.1792 0.1918 0.6296 20 Li :fyyz -0.2071 0.2094 1.1792 0.1918 0.6296 21 Li :fzzz -0.0855 -0.0519 0.8402 -0.2344 0.1730 22 Li :fxxz -0.5972 0.8227 3.1441 1.7257 1.4977 23 Li :fyyz -0.5972 0.8227 3.1441 1.7257 1.4977 24 Li :fzzz -0.8252 1.0188 3.4587 1.8904 1.9218 25 Li :g500 -0.0042 -0.0675 0.0241 0.0080 -0.2003 26 Li :g500 -0.0085 -0.1350 0.0482 0.0160 -0.4007 27 Li :g500 0.2261 -0.2321 -0.3788 -0.7609 -0.2491 28 Li :g500 -0.0042 -0.0675 0.0241 0.0080 -0.2003 29 Li :g500 0.2261 -0.2321 -0.3788 -0.7609 -0.2491 30 Li :g500 0.2324 -0.1937 -0.4102 -0.8247 -0.0998 31 H :s 0.2269 -0.2244 -0.1080 0.3396 -0.1693 32 H :s -0.2730 0.1405 1.2043 -0.5320 0.8810 33 H :s -2.8339 2.6784 20.8306 7.1238 6.4362 34 H :s 36.6149 -44.0569 -75.6120 -85.2171 -49.8439 35 H :pz 0.0398 -0.0724 0.1459 -0.0726 -0.0412 36 H :pz -0.1535 0.3209 -0.6778 0.3471 0.1877 37 H :pz 0.2586 1.1110 -2.0677 2.4660 1.1611 41 H :dxx -0.0474 0.0268 0.1425 -0.0972 0.1433 42 H :dyy -0.0474 0.0268 0.1425 -0.0972 0.1433 43 H :dzz -0.0334 -0.0635 0.1324 -0.2580 0.0217 44 H :fxxz 0.0164 -0.0291 0.0512 -0.0294 -0.0204 45 H :fyyz 0.0164 -0.0291 0.0512 -0.0294 -0.0204 46 H :fzzz 0.0157 -0.0227 0.0534 -0.0182 -0.0116 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0161 -0.1037 -0.0350 0.0667 0.0075 0.0000 -0.0388 2 Li :px -1.3838 -3.1684 -2.4036 -7.6653 -0.4869 -0.0000 -7.6128 3 Li :px -0.6818 -2.4672 -0.5083 -3.6000 -0.1428 -0.0000 -0.5919 4 Li :px 1.2858 1.4040 0.1364 1.1182 0.0251 0.0000 0.1048 5 Li :dxz -0.3858 -0.5794 -1.2772 -1.7175 -1.7242 0.0000 -2.3586 6 Li :dxz 0.6243 0.2084 4.0645 1.1555 7.8926 0.0000 5.0772 7 Li :dxz -0.2096 0.2096 -1.8211 -0.0747 -1.6148 -0.0000 -0.9193 8 Li :fxxx 0.0878 0.1836 0.1450 0.4971 -0.0547 0.0826 0.5712 9 Li :fxyy 0.0878 0.1836 0.1450 0.4971 -0.0547 -0.2478 0.5712 10 Li :fxzz -0.0157 -0.0373 -0.0416 -0.1171 0.1163 -0.0000 -0.2816 11 Li :fxxx 0.1701 0.3831 0.2127 1.0299 0.1923 -0.2634 0.5032 12 Li :fxyy 0.1701 0.3831 0.2127 1.0299 0.1923 0.7901 0.5032 13 Li :fxzz 0.1838 0.4016 0.3176 1.1258 -0.4360 0.0000 1.4470 14 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 0.0077 -0.3868 15 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 -0.0231 -0.3868 16 Li :g500 -0.0776 -0.0776 -0.3559 -0.2622 -0.6275 0.0000 -0.5117 17 H :px 0.0087 0.0012 0.0151 0.0101 0.3347 -0.0000 -0.3226 18 H :px -0.0184 -0.0024 -0.0548 0.0380 -1.2434 0.0000 1.2962 19 H :px 0.6966 1.4714 1.0392 3.9978 0.7733 -0.0000 2.8109 20 H :dxz 0.0018 0.0054 0.0013 0.0110 -0.0004 -0.0000 0.0013 21 H :dxz -0.0279 -0.0607 -0.0305 -0.1617 -0.0243 -0.0000 -0.0883 22 H :fxxx 0.0032 0.0022 0.0063 0.0044 0.1206 -0.0020 -0.1176 23 H :fxyy 0.0032 0.0022 0.0063 0.0044 0.1206 0.0061 -0.1176 24 H :fxzz 0.0041 0.0037 0.0074 0.0088 0.1249 -0.0000 -0.1154 Orbital 8 9 10 1 Li :px 0.4071 0.0558 -0.1414 2 Li :px 18.7463 -9.6719 36.7764 3 Li :px 3.4114 -0.5706 2.8186 4 Li :px -0.8014 0.0982 -0.5758 5 Li :dxz 3.4592 -4.8347 6.5555 6 Li :dxz -2.4719 12.8982 -2.5210 7 Li :dxz 0.1081 -1.5122 -0.0100 8 Li :fxxx -0.9974 0.5273 -2.1808 9 Li :fxyy -0.9974 0.5273 -2.1808 10 Li :fxzz 0.2059 0.0260 0.5848 11 Li :fxxx -2.1162 0.8553 -3.2799 12 Li :fxyy -2.1162 0.8553 -3.2799 13 Li :fxzz -2.1398 0.8252 -3.6472 14 Li :g500 0.3347 -1.2671 0.3873 15 Li :g500 0.3347 -1.2671 0.3873 16 Li :g500 0.5409 -1.3864 0.8932 17 H :px -0.0609 0.2574 0.2327 18 H :px 0.1872 -0.9958 -1.1424 19 H :px -8.1945 4.5977 -16.2107 20 H :dxz -0.0254 0.0089 -0.0356 21 H :dxz 0.3097 -0.1176 0.6111 22 H :fxxx -0.0293 0.0963 0.0800 23 H :fxyy -0.0293 0.0963 0.0800 24 H :fxzz -0.0370 0.1003 0.0612 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0161 -0.1037 -0.0350 0.0667 0.0075 0.0000 -0.0388 2 Li :py -1.3838 -3.1684 -2.4036 -7.6653 -0.4869 0.0000 -7.6128 3 Li :py -0.6818 -2.4672 -0.5083 -3.6000 -0.1428 0.0000 -0.5919 4 Li :py 1.2858 1.4040 0.1364 1.1182 0.0251 0.0000 0.1048 5 Li :dyz -0.3858 -0.5794 -1.2772 -1.7175 -1.7242 0.0000 -2.3586 6 Li :dyz 0.6243 0.2084 4.0645 1.1555 7.8926 -0.0000 5.0772 7 Li :dyz -0.2096 0.2096 -1.8211 -0.0747 -1.6148 -0.0000 -0.9193 8 Li :fxxy 0.0878 0.1836 0.1450 0.4971 -0.0547 -0.2478 0.5712 9 Li :fyyy 0.0878 0.1836 0.1450 0.4971 -0.0547 0.0826 0.5712 10 Li :fyzz -0.0157 -0.0373 -0.0416 -0.1171 0.1163 -0.0000 -0.2816 11 Li :fxxy 0.1701 0.3831 0.2127 1.0299 0.1923 0.7901 0.5032 12 Li :fyyy 0.1701 0.3831 0.2127 1.0299 0.1923 -0.2634 0.5032 13 Li :fyzz 0.1838 0.4016 0.3176 1.1258 -0.4360 -0.0000 1.4470 14 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 -0.0231 -0.3868 15 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 0.0077 -0.3868 16 Li :g500 -0.0776 -0.0776 -0.3559 -0.2622 -0.6275 0.0000 -0.5117 17 H :py 0.0087 0.0012 0.0151 0.0101 0.3347 0.0000 -0.3226 18 H :py -0.0184 -0.0024 -0.0548 0.0380 -1.2434 -0.0000 1.2962 19 H :py 0.6966 1.4714 1.0392 3.9978 0.7733 -0.0000 2.8109 20 H :dyz 0.0018 0.0054 0.0013 0.0110 -0.0004 -0.0000 0.0013 21 H :dyz -0.0279 -0.0607 -0.0305 -0.1617 -0.0243 0.0000 -0.0883 22 H :fxxy 0.0032 0.0022 0.0063 0.0044 0.1206 0.0061 -0.1176 23 H :fyyy 0.0032 0.0022 0.0063 0.0044 0.1206 -0.0020 -0.1176 24 H :fyzz 0.0041 0.0037 0.0074 0.0088 0.1249 0.0000 -0.1154 Orbital 8 9 10 1 Li :py 0.4071 0.0558 -0.1414 2 Li :py 18.7463 -9.6719 36.7764 3 Li :py 3.4114 -0.5706 2.8186 4 Li :py -0.8014 0.0982 -0.5758 5 Li :dyz 3.4592 -4.8347 6.5555 6 Li :dyz -2.4719 12.8982 -2.5210 7 Li :dyz 0.1081 -1.5122 -0.0100 8 Li :fxxy -0.9974 0.5273 -2.1808 9 Li :fyyy -0.9974 0.5273 -2.1808 10 Li :fyzz 0.2059 0.0260 0.5848 11 Li :fxxy -2.1162 0.8553 -3.2799 12 Li :fyyy -2.1162 0.8553 -3.2799 13 Li :fyzz -2.1398 0.8252 -3.6472 14 Li :g500 0.3347 -1.2671 0.3873 15 Li :g500 0.3347 -1.2671 0.3873 16 Li :g500 0.5409 -1.3864 0.8932 17 H :py -0.0609 0.2574 0.2327 18 H :py 0.1872 -0.9958 -1.1424 19 H :py -8.1945 4.5977 -16.2107 20 H :dyz -0.0254 0.0089 -0.0356 21 H :dyz 0.3097 -0.1176 0.6111 22 H :fxxy -0.0293 0.0963 0.0800 23 H :fyyy -0.0293 0.0963 0.0800 24 H :fyzz -0.0370 0.1003 0.0612 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8164 1.5673 0.9815 3.0470 0.0973 -0.0000 0.4640 2 Li :dxy 3.6548 -7.5788 -4.1857 -11.5686 0.3866 0.0000 -0.3807 3 Li :dxy -1.8139 1.5990 0.8521 1.4501 -0.0311 -0.0000 0.0606 4 Li :fxyz -0.0270 -0.2571 0.4571 -0.2254 -0.0416 0.0000 1.7690 5 Li :fxyz 0.0852 0.7201 -1.1398 0.1148 0.1114 -0.0000 -1.0770 6 Li :g500 -0.2784 0.5820 0.2948 1.0844 -0.1587 0.2887 0.0044 7 Li :g500 -0.2784 0.5820 0.2948 1.0844 -0.1587 -0.2887 0.0044 8 Li :g500 -0.2785 0.5483 0.3542 1.0645 0.6281 -0.0000 0.1112 9 H :dxy -0.0002 -0.0117 0.0142 -0.0062 0.0263 0.0000 0.0458 10 H :dxy -0.0003 0.0767 -0.1162 0.0766 -0.1931 -0.0000 -0.3199 11 H :fxyz 0.0005 -0.0000 0.0031 -0.0090 -0.0128 -0.0000 0.0015 Orbital 8 9 10 1 Li :dxy -0.7658 -1.1865 0.0303 2 Li :dxy 10.2258 -2.2310 2.4645 3 Li :dxy -0.9850 0.1782 -0.2316 4 Li :fxyz 0.0375 -1.1940 -0.0067 5 Li :fxyz -0.0083 0.5243 -0.0085 6 Li :g500 -1.1321 0.3222 -0.2718 7 Li :g500 -1.1321 0.3222 -0.2718 8 Li :g500 -1.1305 0.0783 -0.3488 9 H :dxy 0.0196 -0.1595 -0.1371 10 H :dxy -0.1563 2.0638 -0.1255 11 H :fxyz 0.0120 -0.0317 1.0562 Total CPU time used in SIRIUS : 1.46 seconds Total wall time used in SIRIUS : 0.43 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : cribbar001 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 -2.6854 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 : -7.4445100498116661 Iter. 1: Coupled cluster CC2 energy : -7.4445074685846793 Iter. 2: Coupled cluster CC2 energy : -7.4445804372676898 Iter. 3: Coupled cluster CC2 energy : -7.4445840922600590 Iter. 4: Coupled cluster CC2 energy : -7.4445826750260400 Iter. 5: Coupled cluster CC2 energy : -7.4445837773993757 Iter. 6: Coupled cluster CC2 energy : -7.4445838901771637 Iter. 7: Coupled cluster CC2 energy : -7.4445838482934423 Iter. 8: Coupled cluster CC2 energy : -7.4445838521909309 CC2 energy converged to within 0.10D-07 is -7.444583852191 Final 2-norm of the CC vector function: 6.92556405D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4137477465 Total MP2 energy: -7.4445100498 Total CC2 energy: -7.4445838522 +--------------------------------------------+ ! 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 0.0880100249 2.3948746011 2 0.2032862253 5.5316995814 3 0.2119871277 5.7684631808 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.356573827320831 @@ 1 2 -7.241297626882995 @@ 1 3 -7.232596724441129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9834 % Double Excitation Contribution : 3.0166 % ||T1||/||T2|| : 5.6701 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 | | 0.800838 | | 1 1 | 3 1 | 3 | | -0.502860 | | 1 1 | 6 1 | 6 | | -0.242422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065247 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.040887 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070526 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.054075 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.043513 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.039972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1364 % Double Excitation Contribution : 4.8636 % ||T1||/||T2|| : 4.4227 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 | | 0.460638 | | 1 1 | 2 1 | 2 | | 0.532136 | | 1 1 | 3 1 | 3 | | 0.594273 | | 1 1 | 6 1 | 6 | | 0.231835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059074 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.095884 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.063669 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.045100 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.058287 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.046664 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.047754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5205 % Double Excitation Contribution : 4.4795 % ||T1||/||T2|| : 4.6178 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 | | -0.317180 | | 1 1 | 2 1 | 2 | | 0.778950 | | 1 1 | 3 1 | 3 | | -0.415096 | | 1 1 | 6 1 | 6 | | -0.216366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.047072 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.042734 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.064980 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.069646 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.073668 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.051839 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.064486 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042329 -------------------------- 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 0.0626673037 1.7052640772 2 0.1870586431 5.0901246064 3 0.2053401738 5.5875903636 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.381916548534608 @@ 1 2 -7.257525209121402 @@ 1 3 -7.239243678367762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6260 % Double Excitation Contribution (+/-): 0.0000 % / 0.3740 % ||T1||/||T2|| : 16.3215 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 | | 0.765004 | | 1 1 | 3 1 | 3 | | -0.506245 | | 1 1 | 6 1 | 6 | | -0.317971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.016289 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025129 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.015121 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.019959 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.013417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.012231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1751 % Double Excitation Contribution (+/-): 0.0000 % / 0.8249 % ||T1||/||T2|| : 10.9647 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 | | 0.816583 | | 1 1 | 4 1 | 4 | | -0.334314 | | 1 1 | 7 1 | 7 | | 0.333184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045322 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.022042 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.023579 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027676 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.019714 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.018982 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.030804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7544 % Double Excitation Contribution (+/-): 0.0000 % / 1.2456 % ||T1||/||T2|| : 8.9040 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 | | 0.598458 | | 1 1 | 3 1 | 3 | | 0.706798 | | 1 1 | 6 1 | 6 | | 0.324288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025079 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055881 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031560 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031607 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026724 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028362 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033568 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.024268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022322 ******************************************************************************* -------------------------- 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 0.1418791390 3.8607277629 2 0.2252035123 6.1280992974 3 0.2803225937 7.6279657995 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.302704713184795 @@ 2 2 -7.219380339937528 @@ 2 3 -7.164261258506411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4847 % Double Excitation Contribution : 4.5153 % ||T1||/||T2|| : 4.5986 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 | | 0.702123 | | 2 1 | 2 1 | 2 | | -0.627367 | | 2 1 | 4 1 | 4 | | 0.222111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074711 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048903 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.043281 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064662 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.043873 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047967 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.060908 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0241 % Double Excitation Contribution : 4.9759 % ||T1||/||T2|| : 4.3700 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 | | 0.665292 | | 2 1 | 2 1 | 2 | | 0.636792 | | 2 1 | 4 1 | 4 | | -0.310954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082022 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071433 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.076541 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.053421 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.056358 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.056703 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.048014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.194961 Printed all double excitations greater than 0.044613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3312 % Double Excitation Contribution : 4.6688 % ||T1||/||T2|| : 4.5187 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 | | 0.960724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.079506 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070887 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.044561 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084313 | | 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.054736 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.068405 | | 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.047441 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.072800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195275 Printed all double excitations greater than 0.043215 ******************************************************************************* -------------------------- 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 0.1068613520 2.9078453070 2 0.2170050044 5.9050065506 3 0.2709690452 7.3734427967 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.337722500169686 @@ 2 2 -7.227578847775255 @@ 2 3 -7.173614807037842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5886 % Double Excitation Contribution (+/-): 0.0000 % / 0.4114 % ||T1||/||T2|| : 15.5585 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 | | -0.573250 | | 2 1 | 2 1 | 2 | | 0.674198 | | 2 1 | 3 1 | 3 | | 0.239130 | | 2 1 | 4 1 | 4 | | -0.356438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018164 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015239 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.018964 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.012836 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.016444 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.014390 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016463 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7610 % Double Excitation Contribution (+/-): 0.0000 % / 1.2390 % ||T1||/||T2|| : 8.9280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.804434 | | 2 1 | 2 1 | 2 | | 0.454457 | | 2 1 | 4 1 | 4 | | -0.323442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044763 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033806 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027373 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041346 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027634 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.028472 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0675 % Double Excitation Contribution (+/-): 0.0000 % / 0.9325 % ||T1||/||T2|| : 10.3071 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 | | -0.330860 | | 2 1 | 3 1 | 3 | | 0.918818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.040181 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.026927 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023484 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.034903 | | 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.022458 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.020541 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019313 ******************************************************************************* -------------------------- 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 0.1418791390 3.8607277629 2 0.2252035123 6.1280992974 3 0.2803225937 7.6279657995 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.302704713184795 @@ 3 2 -7.219380339937517 @@ 3 3 -7.164261258506391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4847 % Double Excitation Contribution : 4.5153 % ||T1||/||T2|| : 4.5986 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 | | 0.702123 | | 3 1 | 2 1 | 2 | | -0.627367 | | 3 1 | 4 1 | 4 | | 0.222111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074711 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048903 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.043281 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064662 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.043873 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047967 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.060908 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0241 % Double Excitation Contribution : 4.9759 % ||T1||/||T2|| : 4.3700 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 | | 0.665292 | | 3 1 | 2 1 | 2 | | 0.636792 | | 3 1 | 4 1 | 4 | | -0.310954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082022 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071433 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.076541 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.053421 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.056358 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.056703 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.048014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.194961 Printed all double excitations greater than 0.044613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3312 % Double Excitation Contribution : 4.6688 % ||T1||/||T2|| : 4.5187 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 | | 0.960724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.079506 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070887 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.044561 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084313 | | 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.054736 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.068405 | | 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.047441 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.072800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195275 Printed all double excitations greater than 0.043215 ******************************************************************************* -------------------------- 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 0.1068613520 2.9078453070 2 0.2170050044 5.9050065506 3 0.2709690452 7.3734427967 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.337722500169686 @@ 3 2 -7.227578847775244 @@ 3 3 -7.173614807037830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5886 % Double Excitation Contribution (+/-): 0.0000 % / 0.4114 % ||T1||/||T2|| : 15.5585 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 | | -0.573250 | | 3 1 | 2 1 | 2 | | 0.674198 | | 3 1 | 3 1 | 3 | | 0.239130 | | 3 1 | 4 1 | 4 | | -0.356438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018164 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015239 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.018964 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.012836 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.016444 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.014390 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016463 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7610 % Double Excitation Contribution (+/-): 0.0000 % / 1.2390 % ||T1||/||T2|| : 8.9280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.804434 | | 3 1 | 2 1 | 2 | | 0.454457 | | 3 1 | 4 1 | 4 | | -0.323442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044763 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033806 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027373 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041346 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027634 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.028472 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0675 % Double Excitation Contribution (+/-): 0.0000 % / 0.9325 % ||T1||/||T2|| : 10.3071 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 | | -0.330860 | | 3 1 | 3 1 | 3 | | 0.918818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.040181 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.026927 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023484 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.034903 | | 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.022458 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.020541 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019313 ******************************************************************************* -------------------------- 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 0.2730830160 7.4309668702 2 0.5248785594 14.2826721437 3 0.5529259780 15.0458812261 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.171500836167579 @@ 4 2 -6.919705292780617 @@ 4 3 -6.891657874224599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8635 % Double Excitation Contribution : 5.1365 % ||T1||/||T2|| : 4.2975 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 | | 0.962376 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095196 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.068356 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.054192 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.091639 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.056558 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.048069 | | 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | -0.049670 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.067509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194796 Printed all double excitations greater than 0.045327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1373 % Double Excitation Contribution : 5.8627 % ||T1||/||T2|| : 4.0071 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 | | -0.864274 | | 4 1 | 3 1 | 3 | | -0.405477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.068061 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.049976 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.049976 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.075677 | | 4 1 1 1 | 2 5 1 1 | 2 5 | 622 | 0.048538 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.066172 | | 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | -0.050950 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.053018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194049 Printed all double excitations greater than 0.048426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7876 % Double Excitation Contribution : 5.2124 % ||T1||/||T2|| : 4.2644 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 | | 0.429006 | | 4 1 | 3 1 | 3 | | -0.869571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | 0.061366 | | 4 1 1 1 | 2 9 1 1 | 2 9 | 666 | 0.048038 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.063919 | | 4 1 1 1 | 6 9 1 1 | 6 9 | 670 | -0.045824 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.059707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194718 Printed all double excitations greater than 0.045661 ******************************************************************************* -------------------------- 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 0.2741420223 7.4597838972 2 0.5253917268 14.2966361399 3 0.5519702948 15.0198757634 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.170441829880579 @@ 4 2 -6.919192125346349 @@ 4 3 -6.892613557424899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0504 % Double Excitation Contribution (+/-): 0.0000 % / 0.9496 % ||T1||/||T2|| : 10.2129 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 | | 0.981842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.041625 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.031543 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.024144 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.039170 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.026661 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.025306 | | 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | 0.021578 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1248 % Double Excitation Contribution (+/-): 0.0000 % / 0.8752 % ||T1||/||T2|| : 10.6425 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 | | -0.846613 | | 4 1 | 3 1 | 3 | | -0.491268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.019669 | | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032573 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | -0.023495 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.018809 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.031459 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.020168 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.024593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1666 % Double Excitation Contribution (+/-): 0.0000 % / 0.8334 % ||T1||/||T2|| : 10.9082 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 | | 0.504299 | | 4 1 | 3 1 | 3 | | -0.854138 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.021640 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.021045 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.030152 | | 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | -0.021964 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.027878 | | 4 1 1 1 | 6 9 1 1 | 6 9 | (-) 670 | 0.019432 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.026485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018258 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 : -7.4445838521909309 Iter. 1: Coupled cluster CCSD energy : -7.4504716062275662 Iter. 2: Coupled cluster CCSD energy : -7.4547552767379068 Iter. 3: Coupled cluster CCSD energy : -7.4549115095068190 Iter. 4: Coupled cluster CCSD energy : -7.4550784366050884 Iter. 5: Coupled cluster CCSD energy : -7.4551571334297417 Iter. 6: Coupled cluster CCSD energy : -7.4551578506607008 Iter. 7: Coupled cluster CCSD energy : -7.4551615063355063 Iter. 8: Coupled cluster CCSD energy : -7.4551676747926319 Iter. 9: Coupled cluster CCSD energy : -7.4551670192274271 Iter. 10: Coupled cluster CCSD energy : -7.4551667627794567 Iter. 11: Coupled cluster CCSD energy : -7.4551665951589587 Iter. 12: Coupled cluster CCSD energy : -7.4551666471398876 Iter. 13: Coupled cluster CCSD energy : -7.4551666925115558 Iter. 14: Coupled cluster CCSD energy : -7.4551667062098188 Iter. 15: Coupled cluster CCSD energy : -7.4551667070344569 CCSD energy converged to within 0.10D-07 is -7.455166707034 Final 2-norm of the CC vector function: 2.50500406D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4137477465 Total RSTAR energy: -7.4445838522 Total CCSD energy: -7.4551667070 +--------------------------------------------+ ! 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 0.0801868706 2.1819957456 2 0.1955531207 5.3212711013 3 0.2045000353 5.5647290328 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.374979836395519 @@ 1 2 -7.259613586317946 @@ 1 3 -7.250666671685999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2225 % Double Excitation Contribution : 10.7775 % ||T1||/||T2|| : 2.8773 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 | | 0.770994 | | 1 1 | 3 1 | 3 | | -0.480510 | | 1 1 | 6 1 | 6 | | -0.229608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116065 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068089 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.149231 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.084131 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116166 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.084124 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.188915 Printed all double excitations greater than 0.065658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0018 % Double Excitation Contribution : 11.9982 % ||T1||/||T2|| : 2.7082 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 | | 0.350564 | | 1 1 | 2 1 | 2 | | 0.657615 | | 1 1 | 3 1 | 3 | | 0.479577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.151651 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073469 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094076 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.076667 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.079644 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.096786 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.074365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.187619 Printed all double excitations greater than 0.069277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8495 % Double Excitation Contribution : 11.1505 % ||T1||/||T2|| : 2.8228 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 | | -0.401763 | | 1 1 | 2 1 | 2 | | 0.613235 | | 1 1 | 3 1 | 3 | | -0.517667 | | 1 1 | 6 1 | 6 | | -0.252363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.073190 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.120979 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.075178 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.101568 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.068266 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088523 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.085499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.188520 Printed all double excitations greater than 0.066785 -------------------------- 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 0.0637174770 1.7338407471 2 0.1815420131 4.9400094699 3 0.1988343224 5.4105571417 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.391449230052144 @@ 1 2 -7.273624693889464 @@ 1 3 -7.256332384605384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9315 % Double Excitation Contribution (+/-): 0.0000 % / 1.0685 % ||T1||/||T2|| : 9.6221 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 | | 0.773052 | | 1 1 | 3 1 | 3 | | -0.505708 | | 1 1 | 6 1 | 6 | | -0.305988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025853 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037858 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.023268 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023852 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.022093 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036270 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022528 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2811 % Double Excitation Contribution (+/-): 0.0000 % / 2.7189 % ||T1||/||T2|| : 5.9816 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 | | 0.829339 | | 1 1 | 4 1 | 4 | | -0.319429 | | 1 1 | 7 1 | 7 | | 0.331643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075907 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033688 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055590 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033944 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.050952 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.053996 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7803 % Double Excitation Contribution (+/-): 0.0000 % / 3.2197 % ||T1||/||T2|| : 5.4825 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 | | 0.588593 | | 1 1 | 3 1 | 3 | | 0.700452 | | 1 1 | 6 1 | 6 | | 0.335131 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093604 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.067091 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050810 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.043548 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.040627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035887 ******************************************************************************* -------------------------- 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 0.1316740007 3.5830318224 2 0.2182835543 5.9397976626 3 0.2697937311 7.3414608737 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.323492706373608 @@ 2 2 -7.236883152739035 @@ 2 3 -7.185372975960957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8712 % Double Excitation Contribution : 13.1288 % ||T1||/||T2|| : 2.5723 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 | | 0.663843 | | 2 1 | 2 1 | 2 | | -0.602789 | | 2 1 | 4 1 | 4 | | 0.210914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186409 Printed all double excitations greater than 0.072467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8377 % Double Excitation Contribution : 12.1623 % ||T1||/||T2|| : 2.6874 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 | | 0.648182 | | 2 1 | 2 1 | 2 | | 0.605383 | | 2 1 | 4 1 | 4 | | -0.295463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.187444 Printed all double excitations greater than 0.069749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0252 % Double Excitation Contribution : 12.9748 % ||T1||/||T2|| : 2.5898 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 | | 0.912790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 | | 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.186575 Printed all double excitations greater than 0.072041 ******************************************************************************* -------------------------- 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 0.1050360764 2.8581770311 2 0.2106495561 5.7320660057 3 0.2619931873 7.1291972801 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.350130630623172 @@ 2 2 -7.244517150899225 @@ 2 3 -7.193173519733062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1692 % Double Excitation Contribution (+/-): 0.0000 % / 1.8308 % ||T1||/||T2|| : 7.3227 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 | | -0.586175 | | 2 1 | 2 1 | 2 | | 0.667253 | | 2 1 | 3 1 | 3 | | 0.232374 | | 2 1 | 4 1 | 4 | | -0.338056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8380 % Double Excitation Contribution (+/-): 0.0000 % / 3.1620 % ||T1||/||T2|| : 5.5340 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 | | 0.774872 | | 2 1 | 2 1 | 2 | | 0.478428 | | 2 1 | 4 1 | 4 | | -0.333526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8218 % Double Excitation Contribution (+/-): 0.0000 % / 3.1782 % ||T1||/||T2|| : 5.5194 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 | | -0.299887 | | 2 1 | 3 1 | 3 | | 0.917538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 | | 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035655 ******************************************************************************* -------------------------- 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 0.1316740007 3.5830318224 2 0.2182835543 5.9397976626 3 0.2697937311 7.3414608737 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.323492706373607 @@ 3 2 -7.236883152739035 @@ 3 3 -7.185372975960945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8712 % Double Excitation Contribution : 13.1288 % ||T1||/||T2|| : 2.5723 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 | | 0.663843 | | 3 1 | 2 1 | 2 | | -0.602789 | | 3 1 | 4 1 | 4 | | 0.210914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186409 Printed all double excitations greater than 0.072467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8377 % Double Excitation Contribution : 12.1623 % ||T1||/||T2|| : 2.6874 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 | | 0.648182 | | 3 1 | 2 1 | 2 | | 0.605383 | | 3 1 | 4 1 | 4 | | -0.295463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.187444 Printed all double excitations greater than 0.069749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0252 % Double Excitation Contribution : 12.9748 % ||T1||/||T2|| : 2.5898 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 | | 0.912790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 | | 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.186575 Printed all double excitations greater than 0.072041 ******************************************************************************* -------------------------- 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 0.1050360764 2.8581770311 2 0.2106495561 5.7320660057 3 0.2619931873 7.1291972801 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.350130630623168 @@ 3 2 -7.244517150899227 @@ 3 3 -7.193173519733058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1692 % Double Excitation Contribution (+/-): 0.0000 % / 1.8308 % ||T1||/||T2|| : 7.3227 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 | | -0.586175 | | 3 1 | 2 1 | 2 | | 0.667253 | | 3 1 | 3 1 | 3 | | 0.232374 | | 3 1 | 4 1 | 4 | | -0.338056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8380 % Double Excitation Contribution (+/-): 0.0000 % / 3.1620 % ||T1||/||T2|| : 5.5340 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 | | 0.774872 | | 3 1 | 2 1 | 2 | | 0.478428 | | 3 1 | 4 1 | 4 | | -0.333526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8218 % Double Excitation Contribution (+/-): 0.0000 % / 3.1782 % ||T1||/||T2|| : 5.5194 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 | | -0.299887 | | 3 1 | 3 1 | 3 | | 0.917538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 | | 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035655 ******************************************************************************* -------------------------- 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 0.2633372238 7.1657703743 2 0.4038403288 10.9890543471 3 0.5175897056 14.0843323426 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.191829483208797 @@ 4 2 -7.051326378211731 @@ 4 3 -6.937577001419318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6880 % Double Excitation Contribution : 13.3120 % ||T1||/||T2|| : 2.5519 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 | | 0.918151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.151515 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.088161 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.108743 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108722 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.119234 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078229 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123904 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.079491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.186213 Printed all double excitations greater than 0.072971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1967 % Double Excitation Contribution : 93.8033 % ||T1||/||T2|| : 0.2570 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 | | -0.108717 | | 4 1 | 2 1 | 2 | | 0.130537 | | 4 1 | 3 1 | 3 | | 0.167958 | | 4 1 | 4 1 | 4 | | -0.057782 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.207957 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.299147 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.213874 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.299147 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.404808 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.263242 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.213874 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.263242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8225 Printed all single excitations greater than 0.049786 Printed all double excitations greater than 0.193704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2393 % Double Excitation Contribution : 32.7607 % ||T1||/||T2|| : 1.4326 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 | | -0.712646 | | 4 1 | 3 1 | 3 | | -0.373663 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.220011 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.186112 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130133 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.186109 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.130130 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.130815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9034 Printed all single excitations greater than 0.163999 Printed all double excitations greater than 0.114474 ******************************************************************************* -------------------------- 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 0.2642269242 7.1899803523 2 0.3968966614 10.8001075448 3 0.5160004235 14.0410857770 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.190939782861816 @@ 4 2 -7.058270045640251 @@ 4 3 -6.939166283512775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7451 % Double Excitation Contribution (+/-): 0.0000 % / 3.2549 % ||T1||/||T2|| : 5.4519 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 | | 0.970412 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.080573 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.046301 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.058225 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056662 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.063768 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.041183 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.065801 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.215646 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.312237 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.224316 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.312236 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.427556 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.281623 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.224320 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.281620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8268 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2297 % Double Excitation Contribution (+/-): 0.0000 % / 3.7703 % ||T1||/||T2|| : 5.0520 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 | | -0.859240 | | 4 1 | 3 1 | 3 | | -0.442099 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.066470 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047860 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046910 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.051200 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.050813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196193 Printed all double excitations greater than 0.038835 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 : -7.4551667070344569 Iter. 1: Coupled cluster CC3 energy : -7.4551667112973199 CC3 energy converged to within 0.10D-07 is -7.455166711297 Final 2-norm of the CC vector function: 1.07813351D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4137477465 Total RSTAR energy: -7.4551667070 Total CC3 energy: -7.4551667113 +--------------------------------------------+ ! 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= 0.204500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0801868758 2.1819958847 2 0.1955531253 5.3212712255 3 0.2045000397 5.5647291503 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.374979835543403 @@ 1 2 -7.259613586016497 @@ 1 3 -7.250666671632254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2225 % Double Excitation Contribution : 10.7775 % ||T1||/||T2|| : 2.8773 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 | | 0.770994 | | 1 1 | 3 1 | 3 | | -0.480510 | | 1 1 | 6 1 | 6 | | -0.229608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116065 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068089 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.149231 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.084131 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116166 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.084124 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.188915 Printed all double excitations greater than 0.065658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0018 % Double Excitation Contribution : 11.9982 % ||T1||/||T2|| : 2.7082 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 | | 0.350564 | | 1 1 | 2 1 | 2 | | 0.657615 | | 1 1 | 3 1 | 3 | | 0.479577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.151651 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073469 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094076 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.076667 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.079644 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.096786 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.074365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.187619 Printed all double excitations greater than 0.069277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8495 % Double Excitation Contribution : 11.1505 % ||T1||/||T2|| : 2.8228 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 | | -0.401763 | | 1 1 | 2 1 | 2 | | 0.613235 | | 1 1 | 3 1 | 3 | | -0.517667 | | 1 1 | 6 1 | 6 | | -0.252363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.073190 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.120979 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.075178 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.101568 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.068266 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088523 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.085499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.188520 Printed all double excitations greater than 0.066785 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= 0.204500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080187 2.181996 2 0.195553 5.321271 3 0.204500 5.564729 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 -7.250666671631731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2225 % Double Excitation Contribution : 10.7775 % ||T1||/||T2|| : 2.8773 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 | | 0.770994 | | 1 1 | 3 1 | 3 | | -0.480510 | | 1 1 | 6 1 | 6 | | -0.229608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116065 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068089 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.149231 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.084131 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116166 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.084124 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.188915 Printed all double excitations greater than 0.065658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0018 % Double Excitation Contribution : 11.9982 % ||T1||/||T2|| : 2.7082 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 | | 0.350564 | | 1 1 | 2 1 | 2 | | 0.657615 | | 1 1 | 3 1 | 3 | | 0.479577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.151651 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073469 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094076 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.076667 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.079644 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.096786 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.074365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.187619 Printed all double excitations greater than 0.069277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8495 % Double Excitation Contribution : 11.1505 % ||T1||/||T2|| : 2.8228 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 | | -0.401763 | | 1 1 | 2 1 | 2 | | 0.613235 | | 1 1 | 3 1 | 3 | | -0.517667 | | 1 1 | 6 1 | 6 | | -0.252363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.073190 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.120979 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.075178 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.101568 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.068266 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088523 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.085499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.188520 Printed all double excitations greater than 0.066785 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= 0.195553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080187 2.181996 2 0.195553 5.321271 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 -7.259613586017597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2225 % Double Excitation Contribution : 10.7775 % ||T1||/||T2|| : 2.8773 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 | | 0.770994 | | 1 1 | 3 1 | 3 | | -0.480510 | | 1 1 | 6 1 | 6 | | -0.229608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116065 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068089 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.149231 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.084131 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116166 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.084124 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.188915 Printed all double excitations greater than 0.065658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0018 % Double Excitation Contribution : 11.9982 % ||T1||/||T2|| : 2.7082 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 | | 0.350564 | | 1 1 | 2 1 | 2 | | 0.657615 | | 1 1 | 3 1 | 3 | | 0.479577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.151651 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073469 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094076 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.076667 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.079644 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.096786 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.074365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.187619 Printed all double excitations greater than 0.069277 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.080187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080187 2.181996 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 -7.374979835543511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2225 % Double Excitation Contribution : 10.7775 % ||T1||/||T2|| : 2.8773 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 | | 0.770994 | | 1 1 | 3 1 | 3 | | -0.480510 | | 1 1 | 6 1 | 6 | | -0.229608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116065 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068089 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.149231 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.084131 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116166 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.084124 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.188915 Printed all double excitations greater than 0.065658 -------------------------- 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= 0.198834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0637174808 1.7338408516 2 0.1815420179 4.9400095994 3 0.1988343285 5.4105573077 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.391449230473329 @@ 1 2 -7.273624693392889 @@ 1 3 -7.256332382768814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9315 % Double Excitation Contribution (+/-): 0.0000 % / 1.0685 % ||T1||/||T2|| : 9.6221 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 | | 0.773052 | | 1 1 | 3 1 | 3 | | -0.505708 | | 1 1 | 6 1 | 6 | | -0.305988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025853 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037858 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.023268 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023852 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.022093 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036270 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022528 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2811 % Double Excitation Contribution (+/-): 0.0000 % / 2.7189 % ||T1||/||T2|| : 5.9816 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 | | 0.829339 | | 1 1 | 4 1 | 4 | | -0.319429 | | 1 1 | 7 1 | 7 | | 0.331643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075907 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033688 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055590 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033944 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.050952 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.053996 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7803 % Double Excitation Contribution (+/-): 0.0000 % / 3.2197 % ||T1||/||T2|| : 5.4825 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 | | 0.588593 | | 1 1 | 3 1 | 3 | | 0.700452 | | 1 1 | 6 1 | 6 | | 0.335130 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093604 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.067091 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050810 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.043548 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.040627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035887 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= 0.198834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063717 1.733841 2 0.181542 4.940010 3 0.198834 5.410557 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 -7.256332382768872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9315 % Double Excitation Contribution (+/-): 0.0000 % / 1.0685 % ||T1||/||T2|| : 9.6221 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 | | 0.773052 | | 1 1 | 3 1 | 3 | | -0.505708 | | 1 1 | 6 1 | 6 | | -0.305988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025853 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037858 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.023268 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023852 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.022093 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036270 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022528 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2811 % Double Excitation Contribution (+/-): 0.0000 % / 2.7189 % ||T1||/||T2|| : 5.9816 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 | | 0.829339 | | 1 1 | 4 1 | 4 | | -0.319429 | | 1 1 | 7 1 | 7 | | 0.331643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075907 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033688 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055590 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033944 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.050952 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.053996 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7803 % Double Excitation Contribution (+/-): 0.0000 % / 3.2197 % ||T1||/||T2|| : 5.4825 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 | | 0.588593 | | 1 1 | 3 1 | 3 | | 0.700452 | | 1 1 | 6 1 | 6 | | 0.335130 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093604 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.067091 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050810 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.043548 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.040627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035887 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= 0.181542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063717 1.733841 2 0.181542 4.940010 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 -7.273624693392870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9315 % Double Excitation Contribution (+/-): 0.0000 % / 1.0685 % ||T1||/||T2|| : 9.6221 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 | | 0.773052 | | 1 1 | 3 1 | 3 | | -0.505708 | | 1 1 | 6 1 | 6 | | -0.305988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025853 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037858 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.023268 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023852 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.022093 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036270 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022528 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2811 % Double Excitation Contribution (+/-): 0.0000 % / 2.7189 % ||T1||/||T2|| : 5.9816 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 | | 0.829339 | | 1 1 | 4 1 | 4 | | -0.319429 | | 1 1 | 7 1 | 7 | | 0.331643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075907 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033688 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055590 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033944 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.050952 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.053996 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032978 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.063717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063717 1.733841 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 -7.391449230473329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9315 % Double Excitation Contribution (+/-): 0.0000 % / 1.0685 % ||T1||/||T2|| : 9.6221 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 | | 0.773052 | | 1 1 | 3 1 | 3 | | -0.505708 | | 1 1 | 6 1 | 6 | | -0.305988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025853 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037858 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.023268 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023852 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.022093 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036270 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022528 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020674 ******************************************************************************* -------------------------- 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= 0.269794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1316740042 3.5830319198 2 0.2182835578 5.9397977584 3 0.2697937346 7.3414609706 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.323492707057248 @@ 2 2 -7.236883153484062 @@ 2 3 -7.185372976660657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8712 % Double Excitation Contribution : 13.1288 % ||T1||/||T2|| : 2.5723 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 | | 0.663843 | | 2 1 | 2 1 | 2 | | -0.602789 | | 2 1 | 4 1 | 4 | | 0.210914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186409 Printed all double excitations greater than 0.072467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8377 % Double Excitation Contribution : 12.1623 % ||T1||/||T2|| : 2.6874 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 | | 0.648182 | | 2 1 | 2 1 | 2 | | 0.605383 | | 2 1 | 4 1 | 4 | | -0.295463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.187444 Printed all double excitations greater than 0.069749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0252 % Double Excitation Contribution : 12.9748 % ||T1||/||T2|| : 2.5898 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 | | 0.912790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 | | 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.186575 Printed all double excitations greater than 0.072041 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= 0.269794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131674 3.583032 2 0.218284 5.939798 3 0.269794 7.341461 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 -7.185372976660656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8712 % Double Excitation Contribution : 13.1288 % ||T1||/||T2|| : 2.5723 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 | | 0.663843 | | 2 1 | 2 1 | 2 | | -0.602789 | | 2 1 | 4 1 | 4 | | 0.210914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186409 Printed all double excitations greater than 0.072467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8377 % Double Excitation Contribution : 12.1623 % ||T1||/||T2|| : 2.6874 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 | | 0.648182 | | 2 1 | 2 1 | 2 | | 0.605383 | | 2 1 | 4 1 | 4 | | -0.295463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.187444 Printed all double excitations greater than 0.069749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0252 % Double Excitation Contribution : 12.9748 % ||T1||/||T2|| : 2.5898 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 | | 0.912790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 | | 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.186575 Printed all double excitations greater than 0.072041 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= 0.218284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131674 3.583032 2 0.218284 5.939798 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 -7.236883153484063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8712 % Double Excitation Contribution : 13.1288 % ||T1||/||T2|| : 2.5723 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 | | 0.663843 | | 2 1 | 2 1 | 2 | | -0.602789 | | 2 1 | 4 1 | 4 | | 0.210914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186409 Printed all double excitations greater than 0.072467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8377 % Double Excitation Contribution : 12.1623 % ||T1||/||T2|| : 2.6874 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 | | 0.648182 | | 2 1 | 2 1 | 2 | | 0.605383 | | 2 1 | 4 1 | 4 | | -0.295463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.187444 Printed all double excitations greater than 0.069749 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131674 3.583032 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 -7.323492707057247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8712 % Double Excitation Contribution : 13.1288 % ||T1||/||T2|| : 2.5723 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 | | 0.663843 | | 2 1 | 2 1 | 2 | | -0.602789 | | 2 1 | 4 1 | 4 | | 0.210914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186409 Printed all double excitations greater than 0.072467 ******************************************************************************* -------------------------- 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= 0.261993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1050360815 2.8581771705 2 0.2106495622 5.7320661694 3 0.2619931931 7.1291974367 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.350130629764129 @@ 2 2 -7.244517149144861 @@ 2 3 -7.193173518240654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1692 % Double Excitation Contribution (+/-): 0.0000 % / 1.8308 % ||T1||/||T2|| : 7.3227 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 | | -0.586175 | | 2 1 | 2 1 | 2 | | 0.667253 | | 2 1 | 3 1 | 3 | | 0.232374 | | 2 1 | 4 1 | 4 | | -0.338056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8380 % Double Excitation Contribution (+/-): 0.0000 % / 3.1620 % ||T1||/||T2|| : 5.5340 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 | | 0.774872 | | 2 1 | 2 1 | 2 | | 0.478428 | | 2 1 | 4 1 | 4 | | -0.333526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8218 % Double Excitation Contribution (+/-): 0.0000 % / 3.1782 % ||T1||/||T2|| : 5.5194 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 | | -0.299887 | | 2 1 | 3 1 | 3 | | 0.917538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 | | 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035655 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= 0.261993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105036 2.858177 2 0.210650 5.732066 3 0.261993 7.129197 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 -7.193173518240653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1692 % Double Excitation Contribution (+/-): 0.0000 % / 1.8308 % ||T1||/||T2|| : 7.3227 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 | | -0.586175 | | 2 1 | 2 1 | 2 | | 0.667253 | | 2 1 | 3 1 | 3 | | 0.232374 | | 2 1 | 4 1 | 4 | | -0.338056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8380 % Double Excitation Contribution (+/-): 0.0000 % / 3.1620 % ||T1||/||T2|| : 5.5340 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 | | 0.774872 | | 2 1 | 2 1 | 2 | | 0.478428 | | 2 1 | 4 1 | 4 | | -0.333526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8218 % Double Excitation Contribution (+/-): 0.0000 % / 3.1782 % ||T1||/||T2|| : 5.5194 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 | | -0.299887 | | 2 1 | 3 1 | 3 | | 0.917538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 | | 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035655 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= 0.210650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105036 2.858177 2 0.210650 5.732066 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 -7.244517149144860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1692 % Double Excitation Contribution (+/-): 0.0000 % / 1.8308 % ||T1||/||T2|| : 7.3227 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 | | -0.586175 | | 2 1 | 2 1 | 2 | | 0.667253 | | 2 1 | 3 1 | 3 | | 0.232374 | | 2 1 | 4 1 | 4 | | -0.338056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8380 % Double Excitation Contribution (+/-): 0.0000 % / 3.1620 % ||T1||/||T2|| : 5.5340 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 | | 0.774872 | | 2 1 | 2 1 | 2 | | 0.478428 | | 2 1 | 4 1 | 4 | | -0.333526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035564 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105036 2.858177 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 -7.350130629764129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1692 % Double Excitation Contribution (+/-): 0.0000 % / 1.8308 % ||T1||/||T2|| : 7.3227 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 | | -0.586175 | | 2 1 | 2 1 | 2 | | 0.667253 | | 2 1 | 3 1 | 3 | | 0.232374 | | 2 1 | 4 1 | 4 | | -0.338056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 ******************************************************************************* -------------------------- 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= 0.269794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1316740042 3.5830319198 2 0.2182835578 5.9397977584 3 0.2697937346 7.3414609706 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.323492707057246 @@ 3 2 -7.236883153484063 @@ 3 3 -7.185372976660664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8712 % Double Excitation Contribution : 13.1288 % ||T1||/||T2|| : 2.5723 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 | | 0.663843 | | 3 1 | 2 1 | 2 | | -0.602789 | | 3 1 | 4 1 | 4 | | 0.210914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186409 Printed all double excitations greater than 0.072467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8377 % Double Excitation Contribution : 12.1623 % ||T1||/||T2|| : 2.6874 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 | | 0.648182 | | 3 1 | 2 1 | 2 | | 0.605383 | | 3 1 | 4 1 | 4 | | -0.295463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.187444 Printed all double excitations greater than 0.069749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0252 % Double Excitation Contribution : 12.9748 % ||T1||/||T2|| : 2.5898 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 | | 0.912790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 | | 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.186575 Printed all double excitations greater than 0.072041 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= 0.269794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131674 3.583032 2 0.218284 5.939798 3 0.269794 7.341461 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 -7.185372976660663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8712 % Double Excitation Contribution : 13.1288 % ||T1||/||T2|| : 2.5723 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 | | 0.663843 | | 3 1 | 2 1 | 2 | | -0.602789 | | 3 1 | 4 1 | 4 | | 0.210914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186409 Printed all double excitations greater than 0.072467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8377 % Double Excitation Contribution : 12.1623 % ||T1||/||T2|| : 2.6874 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 | | 0.648182 | | 3 1 | 2 1 | 2 | | 0.605383 | | 3 1 | 4 1 | 4 | | -0.295463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.187444 Printed all double excitations greater than 0.069749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0252 % Double Excitation Contribution : 12.9748 % ||T1||/||T2|| : 2.5898 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 | | 0.912790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 | | 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.186575 Printed all double excitations greater than 0.072041 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= 0.218284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131674 3.583032 2 0.218284 5.939798 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 -7.236883153484063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8712 % Double Excitation Contribution : 13.1288 % ||T1||/||T2|| : 2.5723 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 | | 0.663843 | | 3 1 | 2 1 | 2 | | -0.602789 | | 3 1 | 4 1 | 4 | | 0.210914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186409 Printed all double excitations greater than 0.072467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8377 % Double Excitation Contribution : 12.1623 % ||T1||/||T2|| : 2.6874 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 | | 0.648182 | | 3 1 | 2 1 | 2 | | 0.605383 | | 3 1 | 4 1 | 4 | | -0.295463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.187444 Printed all double excitations greater than 0.069749 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131674 3.583032 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 -7.323492707057246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8712 % Double Excitation Contribution : 13.1288 % ||T1||/||T2|| : 2.5723 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 | | 0.663843 | | 3 1 | 2 1 | 2 | | -0.602789 | | 3 1 | 4 1 | 4 | | 0.210914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186409 Printed all double excitations greater than 0.072467 ******************************************************************************* -------------------------- 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= 0.261993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1050360815 2.8581771705 2 0.2106495622 5.7320661694 3 0.2619931931 7.1291974367 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.350130629764127 @@ 3 2 -7.244517149144862 @@ 3 3 -7.193173518240655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1692 % Double Excitation Contribution (+/-): 0.0000 % / 1.8308 % ||T1||/||T2|| : 7.3227 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 | | -0.586175 | | 3 1 | 2 1 | 2 | | 0.667253 | | 3 1 | 3 1 | 3 | | 0.232374 | | 3 1 | 4 1 | 4 | | -0.338056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8380 % Double Excitation Contribution (+/-): 0.0000 % / 3.1620 % ||T1||/||T2|| : 5.5340 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 | | 0.774872 | | 3 1 | 2 1 | 2 | | 0.478428 | | 3 1 | 4 1 | 4 | | -0.333526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8218 % Double Excitation Contribution (+/-): 0.0000 % / 3.1782 % ||T1||/||T2|| : 5.5194 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 | | -0.299887 | | 3 1 | 3 1 | 3 | | 0.917538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 | | 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035655 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= 0.261993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105036 2.858177 2 0.210650 5.732066 3 0.261993 7.129197 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 -7.193173518240655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1692 % Double Excitation Contribution (+/-): 0.0000 % / 1.8308 % ||T1||/||T2|| : 7.3227 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 | | -0.586175 | | 3 1 | 2 1 | 2 | | 0.667253 | | 3 1 | 3 1 | 3 | | 0.232374 | | 3 1 | 4 1 | 4 | | -0.338056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8380 % Double Excitation Contribution (+/-): 0.0000 % / 3.1620 % ||T1||/||T2|| : 5.5340 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 | | 0.774872 | | 3 1 | 2 1 | 2 | | 0.478428 | | 3 1 | 4 1 | 4 | | -0.333526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8218 % Double Excitation Contribution (+/-): 0.0000 % / 3.1782 % ||T1||/||T2|| : 5.5194 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 | | -0.299887 | | 3 1 | 3 1 | 3 | | 0.917538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 | | 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035655 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= 0.210650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105036 2.858177 2 0.210650 5.732066 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 -7.244517149144861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1692 % Double Excitation Contribution (+/-): 0.0000 % / 1.8308 % ||T1||/||T2|| : 7.3227 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 | | -0.586175 | | 3 1 | 2 1 | 2 | | 0.667253 | | 3 1 | 3 1 | 3 | | 0.232374 | | 3 1 | 4 1 | 4 | | -0.338056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8380 % Double Excitation Contribution (+/-): 0.0000 % / 3.1620 % ||T1||/||T2|| : 5.5340 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 | | 0.774872 | | 3 1 | 2 1 | 2 | | 0.478428 | | 3 1 | 4 1 | 4 | | -0.333526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035564 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105036 2.858177 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 -7.350130629764127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1692 % Double Excitation Contribution (+/-): 0.0000 % / 1.8308 % ||T1||/||T2|| : 7.3227 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 | | -0.586175 | | 3 1 | 2 1 | 2 | | 0.667253 | | 3 1 | 3 1 | 3 | | 0.232374 | | 3 1 | 4 1 | 4 | | -0.338056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 ******************************************************************************* -------------------------- 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= 0.517590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2633372274 7.1657704716 2 0.4038403331 10.9890544625 3 0.5175897094 14.0843324458 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.191829483896733 @@ 4 2 -7.051326378233890 @@ 4 3 -6.937577001890677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6880 % Double Excitation Contribution : 13.3120 % ||T1||/||T2|| : 2.5519 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 | | 0.918151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.151515 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.088161 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.108743 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108722 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.119234 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078229 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123904 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.079491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.186213 Printed all double excitations greater than 0.072971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1967 % Double Excitation Contribution : 93.8033 % ||T1||/||T2|| : 0.2570 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 | | -0.108717 | | 4 1 | 2 1 | 2 | | 0.130537 | | 4 1 | 3 1 | 3 | | 0.167958 | | 4 1 | 4 1 | 4 | | -0.057782 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.207957 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.299147 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.213874 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.299147 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.404808 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.263242 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.213874 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.263242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8225 Printed all single excitations greater than 0.049786 Printed all double excitations greater than 0.193704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2393 % Double Excitation Contribution : 32.7607 % ||T1||/||T2|| : 1.4326 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 | | -0.712646 | | 4 1 | 3 1 | 3 | | -0.373663 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.220011 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.186112 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130133 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.186109 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.130130 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.130815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9034 Printed all single excitations greater than 0.163999 Printed all double excitations greater than 0.114474 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= 0.517590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263337 7.165770 2 0.403840 10.989054 3 0.517590 14.084332 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 -6.937577001890672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6880 % Double Excitation Contribution : 13.3120 % ||T1||/||T2|| : 2.5519 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 | | 0.918151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.151515 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.088161 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.108743 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108722 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.119234 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078229 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123904 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.079491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.186213 Printed all double excitations greater than 0.072971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1967 % Double Excitation Contribution : 93.8033 % ||T1||/||T2|| : 0.2570 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 | | -0.108717 | | 4 1 | 2 1 | 2 | | 0.130537 | | 4 1 | 3 1 | 3 | | 0.167958 | | 4 1 | 4 1 | 4 | | -0.057782 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.207957 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.299147 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.213874 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.299147 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.404808 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.263242 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.213874 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.263242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8225 Printed all single excitations greater than 0.049786 Printed all double excitations greater than 0.193704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2393 % Double Excitation Contribution : 32.7607 % ||T1||/||T2|| : 1.4326 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 | | -0.712646 | | 4 1 | 3 1 | 3 | | -0.373663 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.220011 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.186112 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130133 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.186109 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.130130 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.130815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9034 Printed all single excitations greater than 0.163999 Printed all double excitations greater than 0.114474 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= 0.403840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263337 7.165770 2 0.403840 10.989054 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 -7.051326378233890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6880 % Double Excitation Contribution : 13.3120 % ||T1||/||T2|| : 2.5519 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 | | 0.918151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.151515 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.088161 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.108743 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108722 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.119234 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078229 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123904 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.079491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.186213 Printed all double excitations greater than 0.072971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1967 % Double Excitation Contribution : 93.8033 % ||T1||/||T2|| : 0.2570 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 | | -0.108717 | | 4 1 | 2 1 | 2 | | 0.130537 | | 4 1 | 3 1 | 3 | | 0.167958 | | 4 1 | 4 1 | 4 | | -0.057782 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.207957 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.299147 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.213874 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.299147 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.404808 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.263242 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.213874 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.263242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8225 Printed all single excitations greater than 0.049786 Printed all double excitations greater than 0.193704 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263337 7.165770 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 -7.191829483896734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6880 % Double Excitation Contribution : 13.3120 % ||T1||/||T2|| : 2.5519 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 | | 0.918151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.151515 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.088161 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.108743 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108722 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.119234 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078229 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123904 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.079491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.186213 Printed all double excitations greater than 0.072971 ******************************************************************************* -------------------------- 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= 0.516000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2642269300 7.1899805098 2 0.3968966657 10.8001076608 3 0.5160004292 14.0410859317 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.190939781337581 @@ 4 2 -7.058270045640241 @@ 4 3 -6.939166282088905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7451 % Double Excitation Contribution (+/-): 0.0000 % / 3.2549 % ||T1||/||T2|| : 5.4519 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 | | 0.970412 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.080573 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.046301 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.058225 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056662 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.063768 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.041183 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.065801 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.215646 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.312237 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.224316 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.312236 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.427556 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.281623 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.224320 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.281620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8268 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2297 % Double Excitation Contribution (+/-): 0.0000 % / 3.7703 % ||T1||/||T2|| : 5.0520 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 | | -0.859240 | | 4 1 | 3 1 | 3 | | -0.442099 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.066470 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047860 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046910 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.051200 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.050813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196193 Printed all double excitations greater than 0.038835 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= 0.516000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264227 7.189981 2 0.396897 10.800108 3 0.516000 14.041086 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 -6.939166282088910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7451 % Double Excitation Contribution (+/-): 0.0000 % / 3.2549 % ||T1||/||T2|| : 5.4519 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 | | 0.970412 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.080573 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.046301 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.058225 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056662 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.063768 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.041183 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.065801 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.215646 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.312237 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.224316 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.312236 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.427556 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.281623 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.224320 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.281620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8268 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2297 % Double Excitation Contribution (+/-): 0.0000 % / 3.7703 % ||T1||/||T2|| : 5.0520 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 | | -0.859240 | | 4 1 | 3 1 | 3 | | -0.442099 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.066470 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047860 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046910 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.051200 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.050813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196193 Printed all double excitations greater than 0.038835 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= 0.396897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264227 7.189981 2 0.396897 10.800108 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 -7.058270045640241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7451 % Double Excitation Contribution (+/-): 0.0000 % / 3.2549 % ||T1||/||T2|| : 5.4519 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 | | 0.970412 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.080573 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.046301 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.058225 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056662 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.063768 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.041183 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.065801 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.215646 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.312237 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.224316 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.312236 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.427556 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.281623 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.224320 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.281620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8268 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264227 7.189981 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 -7.190939781337581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7451 % Double Excitation Contribution (+/-): 0.0000 % / 3.2549 % ||T1||/||T2|| : 5.4519 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 | | 0.970412 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.080573 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.046301 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.058225 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056662 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.063768 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.041183 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.065801 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036083 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.4137477465 Total MP2 energy: -7.4445100498 Total CC2 energy: -7.4445838522 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0880100 | 2.39487 | 19315.968 | 96.98 | | ^1A1 | 2 | 0.2032862 | 5.53170 | 44616.169 | 95.14 | | ^1A1 | 3 | 0.2119871 | 5.76846 | 46525.796 | 95.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0626673 | 1.70526 | 13753.883 | 99.63 | | ^3A1 | 2 | 0.1870586 | 5.09012 | 41054.626 | 99.18 | | ^3A1 | 3 | 0.2053402 | 5.58759 | 45066.959 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1418791 | 3.86073 | 31138.871 | 95.48 | | ^1B1 | 2 | 0.2252035 | 6.12810 | 49426.457 | 95.02 | | ^1B1 | 3 | 0.2803226 | 7.62797 | 61523.697 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1068614 | 2.90785 | 23453.356 | 99.59 | | ^3B1 | 2 | 0.2170050 | 5.90501 | 47627.093 | 98.76 | | ^3B1 | 3 | 0.2709690 | 7.37344 | 59470.831 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1418791 | 3.86073 | 31138.871 | 95.48 | | ^1B2 | 2 | 0.2252035 | 6.12810 | 49426.457 | 95.02 | | ^1B2 | 3 | 0.2803226 | 7.62797 | 61523.697 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1068614 | 2.90785 | 23453.356 | 99.59 | | ^3B2 | 2 | 0.2170050 | 5.90501 | 47627.093 | 98.76 | | ^3B2 | 3 | 0.2709690 | 7.37344 | 59470.831 | 99.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2730830 | 7.43097 | 59934.794 | 94.86 | | ^1A2 | 2 | 0.5248786 | 14.28267 | 115197.527 | 94.14 | | ^1A2 | 3 | 0.5529260 | 15.04588 | 121353.224 | 94.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2741420 | 7.45978 | 60167.219 | 99.05 | | ^3A2 | 2 | 0.5253917 | 14.29664 | 115310.155 | 99.12 | | ^3A2 | 3 | 0.5519703 | 15.01988 | 121143.476 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3565738273 2 ^1A1 -7.2412976269 3 ^1A1 -7.2325967244 1 ^3A1 -7.3819165485 2 ^3A1 -7.2575252091 3 ^3A1 -7.2392436784 1 ^1B1 -7.3027047132 2 ^1B1 -7.2193803399 3 ^1B1 -7.1642612585 1 ^3B1 -7.3377225002 2 ^3B1 -7.2275788478 3 ^3B1 -7.1736148070 1 ^1B2 -7.3027047132 2 ^1B2 -7.2193803399 3 ^1B2 -7.1642612585 1 ^3B2 -7.3377225002 2 ^3B2 -7.2275788478 3 ^3B2 -7.1736148070 1 ^1A2 -7.1715008362 2 ^1A2 -6.9197052928 3 ^1A2 -6.8916578742 1 ^3A2 -7.1704418299 2 ^3A2 -6.9191921253 3 ^3A2 -6.8926135574 Total SCF energy: -7.4137477465 Total RSTAR energy: -7.4445838522 Total CCSD energy: -7.4551667070 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0801869 | 2.18200 | 17598.984 | 89.22 | | ^1A1 | 2 | 0.1955531 | 5.32127 | 42918.949 | 88.00 | | ^1A1 | 3 | 0.2045000 | 5.56473 | 44882.569 | 88.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0637175 | 1.73384 | 13984.370 | 98.93 | | ^3A1 | 2 | 0.1815420 | 4.94001 | 39843.866 | 97.28 | | ^3A1 | 3 | 0.1988343 | 5.41056 | 43639.089 | 96.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1316740 | 3.58303 | 28899.102 | 86.87 | | ^1B1 | 2 | 0.2182836 | 5.93980 | 47907.702 | 87.84 | | ^1B1 | 3 | 0.2697937 | 7.34146 | 59212.879 | 87.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1050361 | 2.85818 | 23052.754 | 98.17 | | ^3B1 | 2 | 0.2106496 | 5.73207 | 46232.233 | 96.84 | | ^3B1 | 3 | 0.2619932 | 7.12920 | 57500.858 | 96.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1316740 | 3.58303 | 28899.102 | 86.87 | | ^1B2 | 2 | 0.2182836 | 5.93980 | 47907.702 | 87.84 | | ^1B2 | 3 | 0.2697937 | 7.34146 | 59212.879 | 87.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1050361 | 2.85818 | 23052.754 | 98.17 | | ^3B2 | 2 | 0.2106496 | 5.73207 | 46232.233 | 96.84 | | ^3B2 | 3 | 0.2619932 | 7.12920 | 57500.858 | 96.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2633372 | 7.16577 | 57795.840 | 86.69 | | ^1A2 | 2 | 0.4038403 | 10.98905 | 88632.706 | 6.20 | | ^1A2 | 3 | 0.5175897 | 14.08433 | 113597.809 | 67.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2642269 | 7.18998 | 57991.106 | 96.75 | | ^3A2 | 2 | 0.3968967 | 10.80011 | 87108.748 | 0.00 | | ^3A2 | 3 | 0.5160004 | 14.04109 | 113249.002 | 96.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3749798364 2 ^1A1 -7.2596135863 3 ^1A1 -7.2506666717 1 ^3A1 -7.3914492301 2 ^3A1 -7.2736246939 3 ^3A1 -7.2563323846 1 ^1B1 -7.3234927064 2 ^1B1 -7.2368831527 3 ^1B1 -7.1853729760 1 ^3B1 -7.3501306306 2 ^3B1 -7.2445171509 3 ^3B1 -7.1931735197 1 ^1B2 -7.3234927064 2 ^1B2 -7.2368831527 3 ^1B2 -7.1853729760 1 ^3B2 -7.3501306306 2 ^3B2 -7.2445171509 3 ^3B2 -7.1931735197 1 ^1A2 -7.1918294832 2 ^1A2 -7.0513263782 3 ^1A2 -6.9375770014 1 ^3A2 -7.1909397829 2 ^3A2 -7.0582700456 3 ^3A2 -6.9391662835 Total SCF energy: -7.4137477465 Total RSTAR energy: -7.4551667070 Total CC3 energy: -7.4551667113 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0801869 | 2.18200 | 17598.985 | 89.22 | | ^1A1 | 2 | 0.1955531 | 5.32127 | 42918.950 | 88.00 | | ^1A1 | 3 | 0.2045000 | 5.56473 | 44882.570 | 88.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0637175 | 1.73384 | 13984.370 | 98.93 | | ^3A1 | 2 | 0.1815420 | 4.94001 | 39843.867 | 97.28 | | ^3A1 | 3 | 0.1988343 | 5.41056 | 43639.091 | 96.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1316740 | 3.58303 | 28899.103 | 86.87 | | ^1B1 | 2 | 0.2182836 | 5.93980 | 47907.703 | 87.84 | | ^1B1 | 3 | 0.2697937 | 7.34146 | 59212.880 | 87.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1050361 | 2.85818 | 23052.755 | 98.17 | | ^3B1 | 2 | 0.2106496 | 5.73207 | 46232.235 | 96.84 | | ^3B1 | 3 | 0.2619932 | 7.12920 | 57500.859 | 96.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1316740 | 3.58303 | 28899.103 | 86.87 | | ^1B2 | 2 | 0.2182836 | 5.93980 | 47907.703 | 87.84 | | ^1B2 | 3 | 0.2697937 | 7.34146 | 59212.880 | 87.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1050361 | 2.85818 | 23052.755 | 98.17 | | ^3B2 | 2 | 0.2106496 | 5.73207 | 46232.235 | 96.84 | | ^3B2 | 3 | 0.2619932 | 7.12920 | 57500.859 | 96.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2633372 | 7.16577 | 57795.840 | 86.69 | | ^1A2 | 2 | 0.4038403 | 10.98905 | 88632.707 | 6.20 | | ^1A2 | 3 | 0.5175897 | 14.08433 | 113597.810 | 67.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2642269 | 7.18998 | 57991.108 | 96.75 | | ^3A2 | 2 | 0.3968967 | 10.80011 | 87108.749 | 0.00 | | ^3A2 | 3 | 0.5160004 | 14.04109 | 113249.003 | 96.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3749798355 2 ^1A1 -7.2596135860 3 ^1A1 -7.2506666716 1 ^3A1 -7.3914492305 2 ^3A1 -7.2736246934 3 ^3A1 -7.2563323828 1 ^1B1 -7.3234927071 2 ^1B1 -7.2368831535 3 ^1B1 -7.1853729767 1 ^3B1 -7.3501306298 2 ^3B1 -7.2445171491 3 ^3B1 -7.1931735182 1 ^1B2 -7.3234927071 2 ^1B2 -7.2368831535 3 ^1B2 -7.1853729767 1 ^3B2 -7.3501306298 2 ^3B2 -7.2445171491 3 ^3B2 -7.1931735182 1 ^1A2 -7.1918294839 2 ^1A2 -7.0513263782 3 ^1A2 -6.9375770019 1 ^3A2 -7.1909397813 2 ^3A2 -7.0582700456 3 ^3A2 -6.9391662821 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1347.831 422.847 Date and time (Linux) : Sat Jan 18 07:33:57 2020 Host name : cribbar001 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 31 seconds Total wall time used in DALTON: 7 minutes 4 seconds Date and time (Linux) : Sat Jan 18 07:33:57 2020 Host name : cribbar001