************************************************************************ *************** 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 07:21:17 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.16328518 Isotope 1 1 : 0.00000000 0.00000000 1.13671482 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 -0.1632851768 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.417044 0.000000 1.000000 0.000000 IC 0.417044 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1211811.11 MHz ( 40.421667 cm-1) @ Nuclear repulsion energy : 2.307692307692 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 0.64685929 1.64415222 5.48430147 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 1.94 seconds Total CPU time used in HERMIT: 2.18 seconds Total wall time used in HERMIT: 0.56 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 -2.584574 -0.495387 -0.153253 -0.070786 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 07:21:18 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.85 seconds WALL time used in FORMSUP is 0.27 seconds @ 1 -7.52942252778 1.53D+00 -7.53D+00 2 0 0 0 Virial theorem: -V/T = 1.825639 @ MULPOP Li 0.56; H -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.59623800509 2.54D-01 -6.68D-02 2 0 0 0 Virial theorem: -V/T = 1.873264 @ MULPOP Li 0.13; H -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.60440179274 7.65D-02 -8.16D-03 2 0 0 0 Virial theorem: -V/T = 1.878335 @ MULPOP Li 0.12; H -0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.60659225924 3.30D-02 -2.19D-03 2 0 0 0 Virial theorem: -V/T = 1.879843 @ MULPOP Li 0.17; H -0.17; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.60733057129 7.81D-03 -7.38D-04 2 0 0 0 Virial theorem: -V/T = 1.880480 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 6 -7.60738628080 1.40D-03 -5.57D-05 2 0 0 0 Virial theorem: -V/T = 1.880523 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 7 -7.60738797845 1.96D-04 -1.70D-06 2 0 0 0 Virial theorem: -V/T = 1.880555 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 8 -7.60738799223 2.75D-05 -1.38D-08 2 0 0 0 Virial theorem: -V/T = 1.880552 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 9 -7.60738799248 3.08D-06 -2.41D-10 2 0 0 0 Virial theorem: -V/T = 1.880553 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 10 -7.60738799248 6.62D-07 -3.57D-12 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.607387992480 6.62D-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 -2.55607978 -0.29880924 -0.00028614 0.04901094 0.05613513 0.14715186 0.17186590 0.17969759 0.18301856 0.35660244 0.39401531 0.44775268 0.46092431 0.46371835 0.50839534 0.69049056 0.80673265 0.93413025 0.99877704 1.03102557 1.17536030 1.23654751 2 B1 0.03097868 0.10113384 0.17760876 0.26749789 0.45335684 0.49585914 0.50555435 0.59870874 0.97481365 1.15868225 1.24014854 1.25314868 1.27811969 1.35515649 1.80766861 2.01243728 2.89255631 3.61230907 4.55695592 5.63383202 3 B2 0.03097868 0.10113384 0.17760876 0.26749789 0.45335684 0.49585914 0.50555435 0.59870874 0.97481365 1.15868225 1.24014854 1.25314868 1.27811969 1.35515649 1.80766861 2.01243728 2.89255631 3.61230907 4.55695592 5.63383202 4 A2 0.17186590 0.46092431 0.50839534 0.99877704 1.23654751 1.25335678 1.32229144 1.96568427 3.16503368 6.31966213 8.88365758 E(LUMO) : -0.00028614 au (symmetry 1) - E(HOMO) : -0.29880924 au (symmetry 1) ------------------------------------------ gap : 0.29852310 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.469 0.422 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.607387992480 @ Nuclear repulsion: 2.307692307692 @ Electronic energy: -9.915080300172 @ Final gradient norm: 0.000000661793 Date and time (Linux) : Sat Jan 18 07:21:18 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9911 0.0315 -0.0033 -0.0064 0.0324 -0.0541 -0.0000 2 Li :s 0.0076 0.4671 0.0359 0.0403 -0.0303 0.0105 -0.0000 3 Li :s 0.0845 -0.0252 13.3167 -11.5035 42.6964 48.0274 -0.0000 4 Li :s 0.1156 0.4127 -20.9509 33.3548 -65.2852 -85.9482 0.0000 5 Li :s -0.0037 0.0138 2.6709 -3.8485 5.8501 5.2641 -0.0000 6 Li :pz 0.0288 0.1898 -0.0644 0.0380 0.0542 0.0006 -0.0000 7 Li :pz 0.0094 0.0317 -0.2406 2.5630 0.3435 -6.3987 0.0000 8 Li :pz -0.0004 0.0556 0.2401 1.6071 2.0024 -0.6902 -0.0000 9 Li :pz -0.0000 0.0024 -0.5551 -1.4061 -1.0508 0.5662 0.0000 10 Li :dxx -0.0080 -0.0061 0.0000 -0.0523 -0.0032 0.1069 0.4113 11 Li :dyy -0.0080 -0.0061 0.0000 -0.0523 -0.0032 0.1069 -0.4113 12 Li :dzz -0.0001 0.0009 -0.0791 -0.0024 -0.2800 -0.4187 0.0000 13 Li :dxx -0.0296 0.0028 0.3537 -0.3999 0.7987 3.0631 -1.8412 14 Li :dyy -0.0296 0.0028 0.3537 -0.3999 0.7987 3.0631 1.8412 15 Li :dzz -0.0282 0.0063 0.4919 -0.2653 1.6149 2.6053 -0.0000 16 Li :dxx -0.0176 -0.0316 2.3596 -3.7009 7.4092 10.1131 0.9105 17 Li :dyy -0.0176 -0.0316 2.3596 -3.7009 7.4092 10.1131 -0.9105 18 Li :dzz -0.0186 -0.0301 2.5783 -3.3054 7.8341 11.7376 -0.0000 19 Li :fxxz -0.0008 0.0106 0.0480 -0.0703 0.1143 0.5039 0.0140 20 Li :fyyz -0.0008 0.0106 0.0480 -0.0703 0.1143 0.5039 -0.0140 21 Li :fzzz -0.0002 0.0107 0.0336 -0.0827 0.0788 0.3640 -0.0000 22 Li :fxxz -0.0013 0.0095 0.0962 -0.1110 0.2269 1.1116 -0.0417 23 Li :fyyz -0.0013 0.0095 0.0962 -0.1110 0.2269 1.1116 0.0417 24 Li :fzzz -0.0018 0.0082 0.1317 -0.0534 0.3354 1.2028 -0.0000 25 Li :g500 0.0006 -0.0003 -0.0076 -0.0027 -0.0131 -0.0577 0.1401 26 Li :g500 0.0011 -0.0007 -0.0152 -0.0055 -0.0262 -0.1155 -0.0000 27 Li :g500 0.0008 -0.0015 -0.0241 -0.0020 -0.0829 -0.1120 0.1403 28 Li :g500 0.0006 -0.0003 -0.0076 -0.0027 -0.0131 -0.0577 -0.1401 29 Li :g500 0.0008 -0.0015 -0.0241 -0.0020 -0.0829 -0.1120 -0.1403 30 Li :g500 0.0003 -0.0011 -0.0145 -0.0002 -0.0633 -0.0540 0.0000 31 H :s 0.2840 0.9002 -0.1536 0.1390 0.1770 0.1592 0.0000 32 H :s -0.0740 -0.0219 0.0844 -0.0423 0.1618 0.5260 -0.0000 33 H :s -0.1703 -0.1083 0.5377 -1.2563 1.0012 7.1083 -0.0000 34 H :s -0.0632 -0.0516 -3.2297 -5.7404 -10.3381 -14.6994 0.0000 35 H :pz -0.0217 0.0010 0.0073 -0.0486 -0.0004 0.1270 -0.0000 36 H :pz 0.0459 -0.0163 -0.0273 0.1893 -0.0178 -0.5332 0.0000 37 H :pz 0.0146 0.0007 -0.1459 0.2282 -0.3554 -1.0886 0.0000 41 H :dxx -0.0038 -0.0006 0.0130 0.0005 0.0286 0.0630 -0.0009 42 H :dyy -0.0038 -0.0006 0.0130 0.0005 0.0286 0.0630 0.0009 43 H :dzz -0.0092 -0.0018 0.0145 -0.0147 0.0313 0.0773 -0.0000 44 H :fxxz -0.0041 0.0006 0.0019 -0.0175 -0.0003 0.0436 -0.0002 45 H :fyyz -0.0041 0.0006 0.0019 -0.0175 -0.0003 0.0436 0.0002 46 H :fzzz -0.0046 0.0006 0.0021 -0.0171 -0.0004 0.0451 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0821 0.0629 0.1640 0.1233 0.1430 2 Li :s 0.2733 0.1665 0.4771 0.3278 0.0959 3 Li :s 69.4525 -23.7459-101.6369 29.2575 15.2275 4 Li :s -99.9489 -5.3724 152.0501 18.8229 -36.8807 5 Li :s 6.0575 1.3335 -6.2847 -1.6828 2.2019 6 Li :pz -0.1101 0.0660 0.0394 0.1411 0.0275 7 Li :pz 1.6993 -3.6616 12.4987 3.8817 7.1180 8 Li :pz 2.8056 -5.1968 -2.5437 5.0655 -0.4641 9 Li :pz -0.7600 1.2341 0.1646 -0.7694 -0.1029 10 Li :dxx 0.0815 0.0987 -0.7433 -0.0027 0.2466 11 Li :dyy 0.0815 0.0987 -0.7433 -0.0027 0.2466 12 Li :dzz -0.4659 0.7035 2.0980 -2.7079 0.7220 13 Li :dxx 0.3262 -1.3255 -5.3996 1.1724 -4.8212 14 Li :dyy 0.3262 -1.3255 -5.3996 1.1724 -4.8212 15 Li :dzz 2.7326 -2.7616 -10.4908 10.1402 -2.2596 16 Li :dxx 12.0710 0.2974 -20.1896 -1.3939 4.4914 17 Li :dyy 12.0710 0.2974 -20.1896 -1.3939 4.4914 18 Li :dzz 12.1762 -2.1142 -22.7098 0.1974 2.3457 19 Li :fxxz 0.0876 -0.1819 -1.2326 0.2116 -0.5963 20 Li :fyyz 0.0876 -0.1819 -1.2326 0.2116 -0.5963 21 Li :fzzz 0.0649 -0.0105 -0.7931 -0.1120 -0.2866 22 Li :fxxz 0.1456 -0.6296 -3.1547 1.5976 -1.6127 23 Li :fyyz 0.1456 -0.6296 -3.1547 1.5976 -1.6127 24 Li :fzzz 0.3308 -0.9153 -3.5145 1.7231 -1.7836 25 Li :g500 0.0245 0.0512 -0.0293 0.0248 0.1869 26 Li :g500 0.0490 0.1025 -0.0585 0.0496 0.3739 27 Li :g500 -0.1144 0.1937 0.4207 -0.6803 0.2369 28 Li :g500 0.0245 0.0512 -0.0293 0.0248 0.1869 29 Li :g500 -0.1144 0.1937 0.4207 -0.6803 0.2369 30 Li :g500 -0.1255 0.1476 0.4587 -0.7471 0.0797 31 H :s -0.1159 0.2283 0.1841 0.2976 0.3294 32 H :s 0.1918 -0.2569 -1.0062 -0.3933 -0.5277 33 H :s 0.3912 -2.3203 -19.9995 8.8722 -9.8343 34 H :s -15.8164 36.6880 59.9594 -59.5452 25.9142 35 H :pz -0.0202 0.0575 -0.2143 -0.0859 -0.1124 36 H :pz 0.0713 -0.2124 0.9490 0.2887 0.4596 37 H :pz -0.4857 0.1069 2.5874 0.5279 0.4854 41 H :dxx 0.0385 -0.0447 -0.1064 -0.0912 -0.0563 42 H :dyy 0.0385 -0.0447 -0.1064 -0.0912 -0.0563 43 H :dzz 0.0475 -0.0068 -0.1322 -0.1600 -0.0176 44 H :fxxz -0.0087 0.0233 -0.0716 -0.0343 -0.0360 45 H :fyyz -0.0087 0.0233 -0.0716 -0.0343 -0.0360 46 H :fzzz -0.0092 0.0207 -0.0753 -0.0283 -0.0417 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0184 -0.0801 -0.0248 -0.0984 -0.0143 0.0000 0.0103 2 Li :px -0.9159 -2.0222 -1.7960 4.6906 1.2872 0.0000 -3.7067 3 Li :px -0.6610 -2.3901 -0.4964 3.3504 0.2269 -0.0000 -0.1792 4 Li :px 1.2970 1.3647 0.1485 -1.0649 -0.0435 0.0000 0.0200 5 Li :dxz -0.3338 -0.4390 -1.2377 1.3822 1.9237 -0.0000 -1.8005 6 Li :dxz 0.5880 0.0733 4.0788 -0.9437 -8.0132 0.0000 4.8343 7 Li :dxz -0.1992 0.2469 -1.8240 0.0508 1.6081 0.0000 -0.9243 8 Li :fxxx 0.0581 0.1133 0.1092 -0.3122 0.0040 0.0830 0.3429 9 Li :fxyy 0.0581 0.1133 0.1092 -0.3122 0.0040 -0.2490 0.3429 10 Li :fxzz -0.0451 -0.0991 -0.0893 0.2818 -0.0760 -0.0000 -0.3565 11 Li :fxxx 0.1280 0.2844 0.1612 -0.7743 -0.2718 -0.2636 0.1280 12 Li :fxyy 0.1280 0.2844 0.1612 -0.7743 -0.2718 0.7909 0.1280 13 Li :fxzz 0.1355 0.2895 0.2560 -0.8313 0.3722 0.0000 1.0510 14 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 0.0074 -0.3434 15 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 -0.0221 -0.3434 16 Li :g500 -0.0769 -0.0696 -0.3635 0.2535 0.6690 -0.0000 -0.4549 17 H :px 0.0136 0.0165 0.0119 -0.0454 -0.3345 0.0000 -0.3399 18 H :px -0.0432 -0.0681 -0.0499 0.1287 1.2480 -0.0000 1.3313 19 H :px 0.5590 1.1387 0.8847 -3.1227 -1.1922 0.0000 1.3359 20 H :dxz 0.0018 0.0052 0.0010 -0.0110 0.0018 0.0000 0.0016 21 H :dxz -0.0231 -0.0498 -0.0266 0.1342 0.0141 -0.0000 -0.0678 22 H :fxxx 0.0048 0.0072 0.0046 -0.0163 -0.1210 -0.0017 -0.1261 23 H :fxyy 0.0048 0.0072 0.0046 -0.0163 -0.1210 0.0052 -0.1261 24 H :fxzz 0.0055 0.0081 0.0058 -0.0194 -0.1256 0.0000 -0.1241 Orbital 8 9 10 1 Li :px 0.3339 -0.0677 -0.2607 2 Li :px 13.9644 7.7132 27.9809 3 Li :px 3.1738 0.4578 2.3625 4 Li :px -0.7680 -0.0779 -0.4939 5 Li :dxz 3.1536 4.7779 6.1790 6 Li :dxz -2.6519 -13.0374 -3.0413 7 Li :dxz 0.1628 1.5224 0.0591 8 Li :fxxx -0.7055 -0.4174 -1.6486 9 Li :fxyy -0.7055 -0.4174 -1.6486 10 Li :fxzz 0.6245 0.1958 1.4508 11 Li :fxxx -1.7021 -0.6887 -2.5513 12 Li :fxyy -1.7021 -0.6887 -2.5513 13 Li :fxzz -1.7831 -0.6447 -2.8703 14 Li :g500 0.3259 1.2717 0.3383 15 Li :g500 0.3259 1.2717 0.3383 16 Li :g500 0.6055 1.4503 1.1584 17 H :px -0.0934 -0.2539 0.2142 18 H :px 0.3519 1.0034 -0.9454 19 H :px -6.9762 -4.2055 -14.1970 20 H :dxz -0.0254 -0.0039 -0.0318 21 H :dxz 0.2751 0.0791 0.5182 22 H :fxxx -0.0382 -0.0937 0.0775 23 H :fxyy -0.0382 -0.0937 0.0775 24 H :fxzz -0.0441 -0.0971 0.0596 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0184 -0.0801 -0.0248 -0.0984 -0.0143 0.0000 0.0103 2 Li :py -0.9159 -2.0222 -1.7960 4.6906 1.2872 0.0000 -3.7067 3 Li :py -0.6610 -2.3901 -0.4964 3.3504 0.2269 -0.0000 -0.1792 4 Li :py 1.2970 1.3647 0.1485 -1.0649 -0.0435 0.0000 0.0200 5 Li :dyz -0.3338 -0.4390 -1.2377 1.3822 1.9237 -0.0000 -1.8005 6 Li :dyz 0.5880 0.0733 4.0788 -0.9437 -8.0132 -0.0000 4.8343 7 Li :dyz -0.1992 0.2469 -1.8240 0.0508 1.6081 0.0000 -0.9243 8 Li :fxxy 0.0581 0.1133 0.1092 -0.3122 0.0040 -0.2490 0.3429 9 Li :fyyy 0.0581 0.1133 0.1092 -0.3122 0.0040 0.0830 0.3429 10 Li :fyzz -0.0451 -0.0991 -0.0893 0.2818 -0.0760 -0.0000 -0.3565 11 Li :fxxy 0.1280 0.2844 0.1612 -0.7743 -0.2718 0.7909 0.1280 12 Li :fyyy 0.1280 0.2844 0.1612 -0.7743 -0.2718 -0.2636 0.1280 13 Li :fyzz 0.1355 0.2895 0.2560 -0.8313 0.3722 -0.0000 1.0510 14 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 -0.0221 -0.3434 15 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 0.0074 -0.3434 16 Li :g500 -0.0769 -0.0696 -0.3635 0.2535 0.6690 0.0000 -0.4549 17 H :py 0.0136 0.0165 0.0119 -0.0454 -0.3345 0.0000 -0.3399 18 H :py -0.0432 -0.0681 -0.0499 0.1287 1.2480 -0.0000 1.3313 19 H :py 0.5590 1.1387 0.8847 -3.1227 -1.1922 -0.0000 1.3359 20 H :dyz 0.0018 0.0052 0.0010 -0.0110 0.0018 -0.0000 0.0016 21 H :dyz -0.0231 -0.0498 -0.0266 0.1342 0.0141 0.0000 -0.0678 22 H :fxxy 0.0048 0.0072 0.0046 -0.0163 -0.1210 0.0052 -0.1261 23 H :fyyy 0.0048 0.0072 0.0046 -0.0163 -0.1210 -0.0017 -0.1261 24 H :fyzz 0.0055 0.0081 0.0058 -0.0194 -0.1256 0.0000 -0.1241 Orbital 8 9 10 1 Li :py 0.3339 -0.0677 -0.2607 2 Li :py 13.9644 7.7132 27.9809 3 Li :py 3.1738 0.4578 2.3625 4 Li :py -0.7680 -0.0779 -0.4939 5 Li :dyz 3.1536 4.7779 6.1790 6 Li :dyz -2.6519 -13.0374 -3.0413 7 Li :dyz 0.1628 1.5224 0.0591 8 Li :fxxy -0.7055 -0.4174 -1.6486 9 Li :fyyy -0.7055 -0.4174 -1.6486 10 Li :fyzz 0.6245 0.1958 1.4508 11 Li :fxxy -1.7021 -0.6887 -2.5513 12 Li :fyyy -1.7021 -0.6887 -2.5513 13 Li :fyzz -1.7831 -0.6447 -2.8703 14 Li :g500 0.3259 1.2717 0.3383 15 Li :g500 0.3259 1.2717 0.3383 16 Li :g500 0.6055 1.4503 1.1584 17 H :py -0.0934 -0.2539 0.2142 18 H :py 0.3519 1.0034 -0.9454 19 H :py -6.9762 -4.2055 -14.1970 20 H :dyz -0.0254 -0.0039 -0.0318 21 H :dyz 0.2751 0.0791 0.5182 22 H :fxxy -0.0382 -0.0937 0.0775 23 H :fyyy -0.0382 -0.0937 0.0775 24 H :fyzz -0.0441 -0.0971 0.0596 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8226 -1.5821 -0.9962 3.0554 0.1394 0.0000 0.4130 2 Li :dxy -3.6824 7.5470 4.3241 -11.5223 0.2775 0.0000 -0.5493 3 Li :dxy 1.8211 -1.5898 -0.8666 1.4412 -0.0204 0.0000 0.0713 4 Li :fxyz 0.0281 0.2540 -0.4550 -0.2006 0.1262 0.0000 1.7639 5 Li :fxyz -0.0834 -0.7190 1.1371 0.1038 0.0161 -0.0000 -1.0782 6 Li :g500 0.2801 -0.5780 -0.3087 1.0805 -0.1502 0.2887 0.0349 7 Li :g500 0.2801 -0.5780 -0.3087 1.0805 -0.1502 -0.2887 0.0349 8 Li :g500 0.2806 -0.5435 -0.3717 1.0623 0.6554 -0.0000 0.0852 9 H :dxy 0.0006 0.0096 -0.0136 -0.0038 0.0339 0.0000 0.0399 10 H :dxy -0.0017 -0.0662 0.1073 0.0538 -0.2453 0.0000 -0.2781 Orbital 8 9 10 1 Li :dxy -0.7803 -1.0364 0.0384 2 Li :dxy 10.0633 -1.3956 2.2252 3 Li :dxy -0.9701 0.1082 -0.2085 4 Li :fxyz 0.0262 -1.1890 0.0653 5 Li :fxyz -0.0067 0.5021 -0.0547 6 Li :g500 -1.1134 0.2265 -0.2464 7 Li :g500 -1.1134 0.2265 -0.2464 8 Li :g500 -1.1124 -0.0676 -0.3138 9 H :dxy 0.0112 -0.1627 -0.1142 10 H :dxy -0.1007 1.9327 -0.1139 11 H :fxyz 0.0151 -0.0260 1.0524 Total CPU time used in SIRIUS : 1.57 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Sat Jan 18 07:21:18 2020 Host name : nazare095.cluster 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -7.6750210512131076 Iter. 1: Coupled cluster CC2 energy : -7.6750159066238721 Iter. 2: Coupled cluster CC2 energy : -7.6751840664702220 Iter. 3: Coupled cluster CC2 energy : -7.6751914269798078 Iter. 4: Coupled cluster CC2 energy : -7.6751856770330837 Iter. 5: Coupled cluster CC2 energy : -7.6751874476202540 Iter. 6: Coupled cluster CC2 energy : -7.6751878116234682 Iter. 7: Coupled cluster CC2 energy : -7.6751876649325004 Iter. 8: Coupled cluster CC2 energy : -7.6751876760843656 Iter. 9: Coupled cluster CC2 energy : -7.6751876788125681 CC2 energy converged to within 0.10D-07 is -7.675187678813 Final 2-norm of the CC vector function: 4.40948535D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6073879925 Total MP2 energy: -7.6750210512 Total CC2 energy: -7.6751876788 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1125346052 3.0622223790 2 0.2201270831 5.9899626319 3 0.2294663510 6.2440970399 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.562653073611759 @@ 1 2 -7.455060595762389 @@ 1 3 -7.445721327828601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7905 % Double Excitation Contribution : 3.2095 % ||T1||/||T2|| : 5.4916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.788632 | | 1 1 | 3 2 | 47 | | -0.519692 | | 1 1 | 6 2 | 50 | | 0.251619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.055761 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.042359 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.067180 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059326 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.037665 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1852 % Double Excitation Contribution : 4.8148 % ||T1||/||T2|| : 4.4463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.335938 | | 1 1 | 2 2 | 46 | | 0.757845 | | 1 1 | 3 2 | 47 | | -0.416537 | | 1 1 | 6 2 | 50 | | 0.197476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.092098 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.047161 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.060180 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.078944 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.073193 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.058244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6789 % Double Excitation Contribution : 4.3211 % ||T1||/||T2|| : 4.7056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.467410 | | 1 1 | 2 2 | 46 | | 0.558335 | | 1 1 | 3 2 | 47 | | 0.580788 | | 1 1 | 6 2 | 50 | | -0.234121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.053077 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.053074 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.043917 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.043913 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.069385 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.051947 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.055092 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.042352 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.053159 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.042701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195631 Printed all double excitations greater than 0.041574 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0913541252 2.4858721987 2 0.2027835246 5.5180204003 3 0.2249080310 6.1200588435 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.583833553659277 @@ 1 2 -7.472404154177601 @@ 1 3 -7.450279647810561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5316 % Double Excitation Contribution (+/-): 0.0132 % / 0.4552 % ||T1||/||T2|| : 14.5766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.750942 | | 1 1 | 3 2 | 47 | | -0.525641 | | 1 1 | 6 2 | 50 | | 0.291788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016798 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026103 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.017066 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.016075 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.020581 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.013906 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.014996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1916 % Double Excitation Contribution (+/-): 0.0072 % / 0.8013 % ||T1||/||T2|| : 11.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.818963 | | 1 1 | 4 2 | 48 | | 0.335073 | | 1 1 | 7 2 | 51 | | 0.351961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.038751 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.019569 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.023647 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.028050 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.024307 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.030235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7750 % Double Excitation Contribution (+/-): 0.0098 % / 1.2152 % ||T1||/||T2|| : 8.9795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.619601 | | 1 1 | 3 2 | 47 | | 0.690832 | | 1 1 | 6 2 | 50 | | -0.317890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024832 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.049348 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033599 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.022207 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029685 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.026862 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026554 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032236 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.022348 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022136 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1613142198 4.3895832142 2 0.2437641009 6.6331586051 3 0.2967229050 8.0742409719 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.513873458987137 @@ 2 2 -7.431423577950728 @@ 2 3 -7.378464773811334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6140 % Double Excitation Contribution : 4.3860 % ||T1||/||T2|| : 4.6690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.699043 | | 2 1 | 2 2 | 26 | | -0.626036 | | 2 1 | 4 2 | 28 | | -0.224101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062857 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.047630 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065277 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.044796 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047465 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.052089 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.050375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2160 % Double Excitation Contribution : 4.7840 % ||T1||/||T2|| : 4.4613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.670298 | | 2 1 | 2 2 | 26 | | 0.635823 | | 2 1 | 4 2 | 28 | | 0.304697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068628 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.066262 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074562 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.062026 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.055662 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047883 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195157 Printed all double excitations greater than 0.043745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4856 % Double Excitation Contribution : 4.5144 % ||T1||/||T2|| : 4.5990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.956990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.066883 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.067950 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.043896 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.084764 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.081191 | | 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.048067 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.070263 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.044894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042494 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323276104 3.6008174495 2 0.2356750003 6.4130429824 3 0.2882599577 7.8439524606 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.542860068363087 @@ 2 2 -7.439512678492208 @@ 2 3 -7.386927721139520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5154 % Double Excitation Contribution (+/-): 0.0100 % / 0.4746 % ||T1||/||T2|| : 14.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.578614 | | 2 1 | 2 2 | 26 | | 0.669177 | | 2 1 | 3 2 | 27 | | 0.252505 | | 2 1 | 4 2 | 28 | | 0.347557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016435 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015573 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.020311 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.016916 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.017292 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017532 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.014041 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.013922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8027 % Double Excitation Contribution (+/-): 0.0087 % / 1.1886 % ||T1||/||T2|| : 9.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.800723 | | 2 1 | 2 2 | 26 | | 0.460916 | | 2 1 | 4 2 | 28 | | 0.318580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037290 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032261 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026372 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041415 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.035137 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0694 % Double Excitation Contribution (+/-): 0.0087 % / 0.9219 % ||T1||/||T2|| : 10.3180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.343696 | | 2 1 | 3 2 | 27 | | 0.913530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019628 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.033863 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.025778 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.023091 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035086 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.026654 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019293 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1613142198 4.3895832142 2 0.2437641009 6.6331586051 3 0.2967229050 8.0742409719 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.513873458987140 @@ 3 2 -7.431423577950724 @@ 3 3 -7.378464773811312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6140 % Double Excitation Contribution : 4.3860 % ||T1||/||T2|| : 4.6690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.699043 | | 3 1 | 2 2 | 26 | | -0.626036 | | 3 1 | 4 2 | 28 | | -0.224101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062857 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.047630 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065277 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.044796 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047465 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.052089 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.050375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2160 % Double Excitation Contribution : 4.7840 % ||T1||/||T2|| : 4.4613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.670298 | | 3 1 | 2 2 | 26 | | 0.635823 | | 3 1 | 4 2 | 28 | | 0.304697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068628 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.066262 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074562 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.062026 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.055662 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047883 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195157 Printed all double excitations greater than 0.043745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4856 % Double Excitation Contribution : 4.5144 % ||T1||/||T2|| : 4.5990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.956990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.066883 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.067950 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.043896 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.084764 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.081191 | | 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.048067 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.070263 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.044894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042494 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323276104 3.6008174495 2 0.2356750003 6.4130429824 3 0.2882599577 7.8439524606 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.542860068363083 @@ 3 2 -7.439512678492206 @@ 3 3 -7.386927721139509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5154 % Double Excitation Contribution (+/-): 0.0100 % / 0.4746 % ||T1||/||T2|| : 14.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.578614 | | 3 1 | 2 2 | 26 | | 0.669177 | | 3 1 | 3 2 | 27 | | 0.252505 | | 3 1 | 4 2 | 28 | | 0.347557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016435 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015573 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.020311 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.016916 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.017292 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017532 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.014041 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.013922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8027 % Double Excitation Contribution (+/-): 0.0087 % / 1.1886 % ||T1||/||T2|| : 9.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.800723 | | 3 1 | 2 2 | 26 | | 0.460916 | | 3 1 | 4 2 | 28 | | 0.318580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037290 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032261 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026372 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041415 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.035137 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0694 % Double Excitation Contribution (+/-): 0.0087 % / 0.9219 % ||T1||/||T2|| : 10.3180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.343696 | | 3 1 | 3 2 | 27 | | 0.913530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019628 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.033863 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.025778 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.023091 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035086 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.026654 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019293 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2910501771 7.9198781943 2 0.5455418279 14.8449482821 3 0.5710049326 15.5378346061 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.384137501680096 @@ 4 2 -7.129645850894507 @@ 4 3 -7.104182746236967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1732 % Double Excitation Contribution : 4.8268 % ||T1||/||T2|| : 4.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.963731 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.080665 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.065605 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.053485 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.091141 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.064011 | | 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | 0.049911 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.066386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7577 % Double Excitation Contribution : 5.2423 % ||T1||/||T2|| : 4.2515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.843914 | | 4 1 | 3 2 | 14 | | 0.452280 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.053961 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.062462 | | 4 1 1 1 | 2 7 1 2 | 2 51 | 3406 | 0.046275 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.066345 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.050914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194687 Printed all double excitations greater than 0.045792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2677 % Double Excitation Contribution : 4.7323 % ||T1||/||T2|| : 4.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.473845 | | 4 1 | 3 2 | 14 | | 0.848845 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.051826 | | 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.046147 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.064194 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.056068 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.055669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043508 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2920698296 7.9476243489 2 0.5455588804 14.8454123041 3 0.5701541263 15.5146829893 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.383117849231439 @@ 4 2 -7.129628798400049 @@ 4 3 -7.105033552524982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0418 % Double Excitation Contribution (+/-): 0.0084 % / 0.9498 % ||T1||/||T2|| : 10.1669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.981897 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.035376 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.030535 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.023936 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.039924 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.032633 | | 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | -0.022199 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.033243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1357 % Double Excitation Contribution (+/-): 0.0093 % / 0.8550 % ||T1||/||T2|| : 10.7099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.819606 | | 4 1 | 3 2 | 14 | | 0.534212 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.026935 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.022171 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.031020 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.021963 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.023700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1621 % Double Excitation Contribution (+/-): 0.0086 % / 0.8293 % ||T1||/||T2|| : 10.8786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.547185 | | 4 1 | 3 2 | 14 | | -0.827425 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.019594 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.022987 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.025185 | | 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | 0.020749 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.027714 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.022698 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.025558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018308 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.6751876788125681 Iter. 1: Coupled cluster CCSD energy : -7.6844684041592197 Iter. 2: Coupled cluster CCSD energy : -7.6883896780762520 Iter. 3: Coupled cluster CCSD energy : -7.6883867333546734 Iter. 4: Coupled cluster CCSD energy : -7.6883710142482835 Iter. 5: Coupled cluster CCSD energy : -7.6884204053979222 Iter. 6: Coupled cluster CCSD energy : -7.6884297282576872 Iter. 7: Coupled cluster CCSD energy : -7.6884259022966610 Iter. 8: Coupled cluster CCSD energy : -7.6884269560799847 Iter. 9: Coupled cluster CCSD energy : -7.6884271236114170 Iter. 10: Coupled cluster CCSD energy : -7.6884270763694049 Iter. 11: Coupled cluster CCSD energy : -7.6884270387940354 Iter. 12: Coupled cluster CCSD energy : -7.6884270531681640 Iter. 13: Coupled cluster CCSD energy : -7.6884270731233952 Iter. 14: Coupled cluster CCSD energy : -7.6884270782332127 CCSD energy converged to within 0.10D-07 is -7.688427078233 Final 2-norm of the CC vector function: 3.59326267D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6073879925 Total RSTAR energy: -7.6751876788 Total CCSD energy: -7.6884270782 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1057194774 2.8767733171 2 0.2137314119 5.8159275682 3 0.2245982561 6.1116294387 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.582707600867062 @@ 1 2 -7.474695666286400 @@ 1 3 -7.463828822167730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5420 % Double Excitation Contribution : 8.4580 % ||T1||/||T2|| : 3.2899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.766465 | | 1 1 | 3 2 | 47 | | -0.506357 | | 1 1 | 6 2 | 50 | | 0.245371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.081619 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.059725 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115049 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082072 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.076826 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.068898 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.074433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191355 Printed all double excitations greater than 0.058165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2133 % Double Excitation Contribution : 9.7867 % ||T1||/||T2|| : 3.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.253006 | | 1 1 | 2 2 | 46 | | 0.797682 | | 1 1 | 3 2 | 47 | | -0.331896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.117756 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.068624 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103957 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.107615 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100108 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.066364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.189961 Printed all double excitations greater than 0.062567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4849 % Double Excitation Contribution : 8.5151 % ||T1||/||T2|| : 3.2778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.504209 | | 1 1 | 2 2 | 46 | | 0.436156 | | 1 1 | 3 2 | 47 | | 0.613636 | | 1 1 | 6 2 | 50 | | -0.254682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.062597 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059307 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065985 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.088795 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060655 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.067518 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063849 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.072119 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.191296 Printed all double excitations greater than 0.058361 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0905733515 2.4646262658 2 0.1986752015 5.4062272401 3 0.2203911544 5.9971483800 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.597853726770683 @@ 1 2 -7.489751876766371 @@ 1 3 -7.468035923791534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9039 % Double Excitation Contribution (+/-): 0.0152 % / 1.0809 % ||T1||/||T2|| : 9.4993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.756758 | | 1 1 | 3 2 | 47 | | -0.526231 | | 1 1 | 6 2 | 50 | | 0.287407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023251 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035389 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029135 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021940 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033586 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.021113 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.021790 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0346 % Double Excitation Contribution (+/-): 0.0064 % / 1.9590 % ||T1||/||T2|| : 7.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.829892 | | 1 1 | 4 2 | 48 | | 0.324309 | | 1 1 | 7 2 | 51 | | 0.350722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.053333 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.043295 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033227 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.033263 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.033150 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.045787 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032152 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5725 % Double Excitation Contribution (+/-): 0.0091 % / 2.4184 % ||T1||/||T2|| : 6.3399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.615294 | | 1 1 | 3 2 | 47 | | 0.684469 | | 1 1 | 6 2 | 50 | | -0.322711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.068232 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035480 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.041947 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.041979 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.042480 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.038207 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.034761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031161 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1532627694 4.1704921039 2 0.2386299678 6.4934517376 3 0.2883975410 7.8476962936 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.535164308808612 @@ 2 2 -7.449797110441061 @@ 2 3 -7.400029537225476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0285 % Double Excitation Contribution : 9.9715 % ||T1||/||T2|| : 3.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.669670 | | 2 1 | 2 2 | 26 | | -0.613088 | | 2 1 | 4 2 | 28 | | -0.220370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.083266 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067010 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076739 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069782 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075254 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.080225 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064566 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.189767 Printed all double excitations greater than 0.063155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6462 % Double Excitation Contribution : 9.3538 % ||T1||/||T2|| : 3.1130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.665067 | | 2 1 | 2 2 | 26 | | 0.608905 | | 2 1 | 4 2 | 28 | | 0.296674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.078451 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.061266 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078367 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.080199 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.085234 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.071137 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062821 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.063691 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.063724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190417 Printed all double excitations greater than 0.061168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9940 % Double Excitation Contribution : 10.0060 % ||T1||/||T2|| : 2.9990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.924364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.106143 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.082707 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086164 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.107082 | | 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.073756 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.113286 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.113988 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082313 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189730 Printed all double excitations greater than 0.063265 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1292821841 3.5179471834 2 0.2311952018 6.2911414642 3 0.2811076249 7.6493275850 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.559144894120405 @@ 2 2 -7.457231876413071 @@ 2 3 -7.407319453352131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4717 % Double Excitation Contribution (+/-): 0.0112 % / 1.5171 % ||T1||/||T2|| : 8.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.586207 | | 2 1 | 2 2 | 26 | | 0.664989 | | 2 1 | 3 2 | 27 | | 0.247847 | | 2 1 | 4 2 | 28 | | 0.335265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.029372 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029260 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028134 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030007 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029086 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029554 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.027380 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6136 % Double Excitation Contribution (+/-): 0.0080 % / 2.3784 % ||T1||/||T2|| : 6.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.782941 | | 2 1 | 2 2 | 26 | | 0.474899 | | 2 1 | 4 2 | 28 | | 0.326553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.047839 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.033739 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.040183 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045892 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.033916 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.046532 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.050363 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197599 Printed all double excitations greater than 0.030896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6250 % Double Excitation Contribution (+/-): 0.0078 % / 2.3672 % ||T1||/||T2|| : 6.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.319771 | | 2 1 | 3 2 | 27 | | 0.914253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.054622 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035074 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.044044 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.047623 | | 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.035223 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045547 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052434 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030822 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1532627694 4.1704921039 2 0.2386299678 6.4934517376 3 0.2883975410 7.8476962936 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.535164308808613 @@ 3 2 -7.449797110441055 @@ 3 3 -7.400029537225468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0285 % Double Excitation Contribution : 9.9715 % ||T1||/||T2|| : 3.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.669670 | | 3 1 | 2 2 | 26 | | -0.613088 | | 3 1 | 4 2 | 28 | | -0.220370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.083266 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067010 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076739 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069782 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075254 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.080225 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064566 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.189767 Printed all double excitations greater than 0.063155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6462 % Double Excitation Contribution : 9.3538 % ||T1||/||T2|| : 3.1130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.665067 | | 3 1 | 2 2 | 26 | | 0.608905 | | 3 1 | 4 2 | 28 | | 0.296674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.078451 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.061266 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078367 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.080199 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.085234 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.071137 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062821 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.063691 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.063724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190417 Printed all double excitations greater than 0.061168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9940 % Double Excitation Contribution : 10.0060 % ||T1||/||T2|| : 2.9990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.924364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.106143 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.082707 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086164 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.107082 | | 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.073756 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.113286 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.113988 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082313 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189730 Printed all double excitations greater than 0.063265 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1292821841 3.5179471834 2 0.2311952018 6.2911414642 3 0.2811076249 7.6493275850 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.559144894120404 @@ 3 2 -7.457231876413069 @@ 3 3 -7.407319453352127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4717 % Double Excitation Contribution (+/-): 0.0112 % / 1.5171 % ||T1||/||T2|| : 8.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.586207 | | 3 1 | 2 2 | 26 | | 0.664989 | | 3 1 | 3 2 | 27 | | 0.247847 | | 3 1 | 4 2 | 28 | | 0.335265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.029372 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029260 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028134 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030007 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029086 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029554 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.027380 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6136 % Double Excitation Contribution (+/-): 0.0080 % / 2.3784 % ||T1||/||T2|| : 6.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.782941 | | 3 1 | 2 2 | 26 | | 0.474899 | | 3 1 | 4 2 | 28 | | 0.326553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.047839 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.033739 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.040183 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045892 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.033916 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.046532 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.050363 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197599 Printed all double excitations greater than 0.030896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6250 % Double Excitation Contribution (+/-): 0.0078 % / 2.3672 % ||T1||/||T2|| : 6.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.319771 | | 3 1 | 3 2 | 27 | | 0.914253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.054622 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035074 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.044044 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.047623 | | 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.035223 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045547 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052434 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030822 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2839548906 7.7268056251 2 0.4845338374 13.1848364124 3 0.5475345313 14.8991724989 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.404472187680300 @@ 4 2 -7.203893240827613 @@ 4 3 -7.140892546953094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0085 % Double Excitation Contribution : 9.9915 % ||T1||/||T2|| : 3.0014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.936131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.108951 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.078001 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.087355 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.105473 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.073630 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.100583 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.107958 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.073873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.189746 Printed all double excitations greater than 0.063219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8775 % Double Excitation Contribution : 83.1225 % ||T1||/||T2|| : 0.4506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.102976 | | 4 1 | 2 2 | 13 | | -0.239792 | | 4 1 | 3 2 | 14 | | -0.305012 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.263064 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.193638 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.263063 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.370990 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.191509 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.250396 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.191509 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.193637 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.250396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8432 Printed all single excitations greater than 0.082164 Printed all double excitations greater than 0.182343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9761 % Double Excitation Contribution : 22.0239 % ||T1||/||T2|| : 1.8816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.848094 | | 4 1 | 3 2 | 14 | | 0.209288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.117786 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.140250 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.140247 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.119671 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.113592 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.100575 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.093940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.176608 Printed all double excitations greater than 0.093859 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2840809553 7.7302360215 2 0.5380705192 14.6416436310 3 0.5606911437 15.2571821339 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.404346122930821 @@ 4 2 -7.150356558995867 @@ 4 3 -7.127735934548383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5359 % Double Excitation Contribution (+/-): 0.0075 % / 2.4566 % ||T1||/||T2|| : 6.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.974101 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.056127 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.040081 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.045224 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.053769 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.038230 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.052179 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.056078 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.031707 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038191 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.031542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6584 % Double Excitation Contribution (+/-): 0.0091 % / 2.3325 % ||T1||/||T2|| : 6.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.817403 | | 4 1 | 3 2 | 14 | | 0.524439 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.044933 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.031611 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035757 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.043421 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038970 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.041938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.030605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3938 % Double Excitation Contribution (+/-): 0.0079 % / 2.5983 % ||T1||/||T2|| : 6.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.534216 | | 4 1 | 3 2 | 14 | | -0.824583 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.046911 | | 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | 0.033309 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.037682 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.043224 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043947 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.046850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032287 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.6884270782332127 Iter. 1: Coupled cluster CC3 energy : -7.6887570424020470 Iter. 2: Coupled cluster CC3 energy : -7.6888216975940749 Iter. 3: Coupled cluster CC3 energy : -7.6888482312887900 Iter. 4: Coupled cluster CC3 energy : -7.6888504852977544 Iter. 5: Coupled cluster CC3 energy : -7.6888484962328256 Iter. 6: Coupled cluster CC3 energy : -7.6888484040346112 Iter. 7: Coupled cluster CC3 energy : -7.6888487726305677 Iter. 8: Coupled cluster CC3 energy : -7.6888488400225228 Iter. 9: Coupled cluster CC3 energy : -7.6888488489537918 CC3 energy converged to within 0.10D-07 is -7.688848848954 Final 2-norm of the CC vector function: 1.16951626D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6073879925 Total RSTAR energy: -7.6884270782 Total CC3 energy: -7.6888488490 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.224598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1048741584 2.8537710177 2 0.2128643565 5.7923337887 3 0.2238465499 6.0911744745 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.583974690561173 @@ 1 2 -7.475984492478182 @@ 1 3 -7.465002299011788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0810 % Double Excitation Contribution : 8.9190 % ||T1||/||T2|| : 3.1956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.764732 | | 1 1 | 3 2 | 47 | | -0.504891 | | 1 1 | 6 2 | 50 | | 0.244658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.084562 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.061588 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.119328 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084070 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.079715 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.070735 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190873 Printed all double excitations greater than 0.059729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8338 % Double Excitation Contribution : 10.1662 % ||T1||/||T2|| : 2.9726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.246900 | | 1 1 | 2 2 | 46 | | 0.799262 | | 1 1 | 3 2 | 47 | | -0.327108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.121098 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.070253 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106088 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.110087 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.101991 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.067750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.189561 Printed all double excitations greater than 0.063769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1619 % Double Excitation Contribution : 8.8381 % ||T1||/||T2|| : 3.2116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.506848 | | 1 1 | 2 2 | 46 | | 0.425807 | | 1 1 | 3 2 | 47 | | 0.616154 | | 1 1 | 6 2 | 50 | | -0.255639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.064842 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060726 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067254 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.090721 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060568 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069232 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.066391 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.074153 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.066975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059458 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= 0.223847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104874 2.853774 2 0.212864 5.792336 3 0.223847 6.091177 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 -7.465002218887467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0810 % Double Excitation Contribution : 8.9190 % ||T1||/||T2|| : 3.1956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.764732 | | 1 1 | 3 2 | 47 | | -0.504891 | | 1 1 | 6 2 | 50 | | 0.244658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.084562 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.061588 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.119328 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084070 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.079715 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.070735 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190873 Printed all double excitations greater than 0.059729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8338 % Double Excitation Contribution : 10.1662 % ||T1||/||T2|| : 2.9726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.246900 | | 1 1 | 2 2 | 46 | | 0.799262 | | 1 1 | 3 2 | 47 | | -0.327109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.121098 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.070253 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106087 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.110087 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.101990 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.067750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.189561 Printed all double excitations greater than 0.063769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1619 % Double Excitation Contribution : 8.8381 % ||T1||/||T2|| : 3.2116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.506847 | | 1 1 | 2 2 | 46 | | 0.425808 | | 1 1 | 3 2 | 47 | | 0.616154 | | 1 1 | 6 2 | 50 | | -0.255638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.064842 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060726 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067254 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.090721 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060568 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069232 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.066391 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.074153 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.066975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059458 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= 0.212864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104876 2.853815 2 0.212866 5.792374 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.475983024978111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0811 % Double Excitation Contribution : 8.9189 % ||T1||/||T2|| : 3.1956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.764732 | | 1 1 | 3 2 | 47 | | -0.504893 | | 1 1 | 6 2 | 50 | | 0.244659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.084562 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.061587 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.119328 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084070 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.079715 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.070734 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190873 Printed all double excitations greater than 0.059729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8338 % Double Excitation Contribution : 10.1662 % ||T1||/||T2|| : 2.9726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.246902 | | 1 1 | 2 2 | 46 | | 0.799262 | | 1 1 | 3 2 | 47 | | -0.327108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.121098 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.070253 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106087 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.110087 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.101990 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.067750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.189561 Printed all double excitations greater than 0.063769 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104893 2.854292 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.583955539400852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0884 % Double Excitation Contribution : 8.9116 % ||T1||/||T2|| : 3.1971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.764767 | | 1 1 | 3 2 | 47 | | -0.504900 | | 1 1 | 6 2 | 50 | | 0.244679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.084503 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.061552 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.119265 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084030 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.079673 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.070716 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.190880 Printed all double excitations greater than 0.059705 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.220391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0904694608 2.4617992581 2 0.1981066464 5.3907560697 3 0.2197022410 5.9784020908 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.598379388118731 @@ 1 2 -7.490742202555742 @@ 1 3 -7.469146607986448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8555 % Double Excitation Contribution (+/-): 0.0159 % / 1.1286 % ||T1||/||T2|| : 9.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.757265 | | 1 1 | 3 2 | 47 | | -0.526047 | | 1 1 | 6 2 | 50 | | 0.286898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024046 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036401 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029883 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022490 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034258 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.021476 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.022045 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9432 % Double Excitation Contribution (+/-): 0.0068 % / 2.0500 % ||T1||/||T2|| : 6.9007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.830849 | | 1 1 | 4 2 | 48 | | 0.323068 | | 1 1 | 7 2 | 51 | | 0.350263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.055102 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.044911 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033849 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.034475 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.033911 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.046572 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4642 % Double Excitation Contribution (+/-): 0.0096 % / 2.5262 % ||T1||/||T2|| : 6.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.614220 | | 1 1 | 3 2 | 47 | | 0.684757 | | 1 1 | 6 2 | 50 | | -0.322417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.070594 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035990 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.043389 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.042939 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.043190 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.039099 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.035343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031848 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= 0.219702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090469 2.461799 2 0.198107 5.390757 3 0.219702 5.978402 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 -7.469146599355351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8555 % Double Excitation Contribution (+/-): 0.0159 % / 1.1286 % ||T1||/||T2|| : 9.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.757265 | | 1 1 | 3 2 | 47 | | -0.526047 | | 1 1 | 6 2 | 50 | | 0.286898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024046 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036401 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029883 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022490 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034258 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.021476 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.022045 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9432 % Double Excitation Contribution (+/-): 0.0068 % / 2.0500 % ||T1||/||T2|| : 6.9007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.830849 | | 1 1 | 4 2 | 48 | | 0.323068 | | 1 1 | 7 2 | 51 | | 0.350263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.055102 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.044911 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033849 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.034475 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.033911 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.046572 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4642 % Double Excitation Contribution (+/-): 0.0096 % / 2.5262 % ||T1||/||T2|| : 6.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.614220 | | 1 1 | 3 2 | 47 | | 0.684757 | | 1 1 | 6 2 | 50 | | -0.322417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.070594 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035990 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.043389 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.042939 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.043190 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.039099 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.035343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031848 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= 0.198107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090469 2.461782 2 0.198107 5.390770 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.490741675026942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8555 % Double Excitation Contribution (+/-): 0.0159 % / 1.1286 % ||T1||/||T2|| : 9.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.757265 | | 1 1 | 3 2 | 47 | | -0.526047 | | 1 1 | 6 2 | 50 | | 0.286898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024046 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036401 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029883 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022490 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034258 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.021476 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.022045 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9432 % Double Excitation Contribution (+/-): 0.0068 % / 2.0500 % ||T1||/||T2|| : 6.9007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.830849 | | 1 1 | 4 2 | 48 | | 0.323068 | | 1 1 | 7 2 | 51 | | 0.350263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.055102 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.044911 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033849 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.034475 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.033911 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.046572 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028683 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.090469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090466 2.461701 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.598383003245238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8555 % Double Excitation Contribution (+/-): 0.0159 % / 1.1286 % ||T1||/||T2|| : 9.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.757265 | | 1 1 | 3 2 | 47 | | -0.526047 | | 1 1 | 6 2 | 50 | | 0.286898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024046 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036401 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029883 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022490 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034258 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.021476 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.022045 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021396 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.288398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1523708526 4.1462218121 2 0.2378572208 6.4724242226 3 0.2875835765 7.8255471916 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.536477996366768 @@ 2 2 -7.450991628144346 @@ 2 3 -7.401265272490388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5807 % Double Excitation Contribution : 10.4193 % ||T1||/||T2|| : 2.9322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.667671 | | 2 1 | 2 2 | 26 | | -0.611652 | | 2 1 | 4 2 | 28 | | -0.219901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086006 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076330 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083157 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.189294 Printed all double excitations greater than 0.064558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2511 % Double Excitation Contribution : 9.7489 % ||T1||/||T2|| : 3.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.664098 | | 2 1 | 2 2 | 26 | | 0.607100 | | 2 1 | 4 2 | 28 | | 0.295870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062457 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079614 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081708 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190001 Printed all double excitations greater than 0.062447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6092 % Double Excitation Contribution : 10.3908 % ||T1||/||T2|| : 2.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.109685 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.084433 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.089124 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108782 | | 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.076046 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.115348 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115600 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.083623 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.066274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.189324 Printed all double excitations greater than 0.064470 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= 0.287584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152371 4.146225 2 0.237857 6.472427 3 0.287584 7.825550 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 -7.401265166499131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5807 % Double Excitation Contribution : 10.4193 % ||T1||/||T2|| : 2.9322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.667671 | | 2 1 | 2 2 | 26 | | -0.611652 | | 2 1 | 4 2 | 28 | | -0.219901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086006 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076330 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083157 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.189294 Printed all double excitations greater than 0.064558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2511 % Double Excitation Contribution : 9.7489 % ||T1||/||T2|| : 3.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.664098 | | 2 1 | 2 2 | 26 | | 0.607100 | | 2 1 | 4 2 | 28 | | 0.295870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062457 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079614 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081708 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190001 Printed all double excitations greater than 0.062447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6092 % Double Excitation Contribution : 10.3908 % ||T1||/||T2|| : 2.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.109685 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.084433 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.089124 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108782 | | 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.076046 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.115348 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115600 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.083623 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.066274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.189324 Printed all double excitations greater than 0.064470 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= 0.237857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152379 4.146434 2 0.237864 6.472603 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.450985061127991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5807 % Double Excitation Contribution : 10.4193 % ||T1||/||T2|| : 2.9322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.667675 | | 2 1 | 2 2 | 26 | | -0.611648 | | 2 1 | 4 2 | 28 | | -0.219899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086007 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076331 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083156 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.189294 Printed all double excitations greater than 0.064558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2511 % Double Excitation Contribution : 9.7489 % ||T1||/||T2|| : 3.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.664093 | | 2 1 | 2 2 | 26 | | 0.607104 | | 2 1 | 4 2 | 28 | | 0.295871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062456 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079613 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081707 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190001 Printed all double excitations greater than 0.062447 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152392 4.146792 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.536457050741306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5885 % Double Excitation Contribution : 10.4115 % ||T1||/||T2|| : 2.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.667710 | | 2 1 | 2 2 | 26 | | -0.611674 | | 2 1 | 4 2 | 28 | | -0.219904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.085951 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069209 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077974 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071171 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076315 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083106 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066854 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.189302 Printed all double excitations greater than 0.064534 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.281108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1288904737 3.5072882019 2 0.2304980411 6.2721707564 3 0.2804236164 7.6307147675 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.559958375214304 @@ 2 2 -7.458350807840747 @@ 2 3 -7.408425232550092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3921 % Double Excitation Contribution (+/-): 0.0116 % / 1.5962 % ||T1||/||T2|| : 7.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.586863 | | 2 1 | 2 2 | 26 | | 0.664421 | | 2 1 | 3 2 | 27 | | 0.247648 | | 2 1 | 4 2 | 28 | | 0.334384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5103 % Double Excitation Contribution (+/-): 0.0085 % / 2.4813 % ||T1||/||T2|| : 6.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.781394 | | 2 1 | 2 2 | 26 | | 0.476341 | | 2 1 | 4 2 | 28 | | 0.326715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5166 % Double Excitation Contribution (+/-): 0.0083 % / 2.4751 % ||T1||/||T2|| : 6.2664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.318688 | | 2 1 | 3 2 | 27 | | 0.914056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.056579 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035903 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.045658 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048495 | | 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.036425 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.046560 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.053302 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.031518 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= 0.280424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128890 3.507288 2 0.230498 6.272171 3 0.280424 7.630715 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 -7.408425220393546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3921 % Double Excitation Contribution (+/-): 0.0116 % / 1.5962 % ||T1||/||T2|| : 7.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.586863 | | 2 1 | 2 2 | 26 | | 0.664421 | | 2 1 | 3 2 | 27 | | 0.247647 | | 2 1 | 4 2 | 28 | | 0.334384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5103 % Double Excitation Contribution (+/-): 0.0085 % / 2.4813 % ||T1||/||T2|| : 6.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.781394 | | 2 1 | 2 2 | 26 | | 0.476341 | | 2 1 | 4 2 | 28 | | 0.326715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5166 % Double Excitation Contribution (+/-): 0.0083 % / 2.4751 % ||T1||/||T2|| : 6.2664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.318688 | | 2 1 | 3 2 | 27 | | 0.914056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.056579 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035903 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.045658 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048495 | | 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.036425 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.046560 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.053302 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.031518 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= 0.230498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128891 3.507306 2 0.230499 6.272200 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.458349750194538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3921 % Double Excitation Contribution (+/-): 0.0116 % / 1.5962 % ||T1||/||T2|| : 7.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.586863 | | 2 1 | 2 2 | 26 | | 0.664422 | | 2 1 | 3 2 | 27 | | 0.247648 | | 2 1 | 4 2 | 28 | | 0.334384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5103 % Double Excitation Contribution (+/-): 0.0085 % / 2.4813 % ||T1||/||T2|| : 6.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.781395 | | 2 1 | 2 2 | 26 | | 0.476340 | | 2 1 | 4 2 | 28 | | 0.326715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031558 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128901 3.507567 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.559948143572830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3934 % Double Excitation Contribution (+/-): 0.0116 % / 1.5950 % ||T1||/||T2|| : 7.8258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.586871 | | 2 1 | 2 2 | 26 | | 0.664425 | | 2 1 | 3 2 | 27 | | 0.247637 | | 2 1 | 4 2 | 28 | | 0.334390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030531 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029946 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028828 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030598 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030322 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030288 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028075 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025350 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.288398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1523708526 4.1462218121 2 0.2378572208 6.4724242226 3 0.2875835765 7.8255471916 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.536477996366766 @@ 3 2 -7.450991628144345 @@ 3 3 -7.401265272490372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5807 % Double Excitation Contribution : 10.4193 % ||T1||/||T2|| : 2.9322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.667671 | | 3 1 | 2 2 | 26 | | -0.611652 | | 3 1 | 4 2 | 28 | | -0.219901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086006 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076330 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083157 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.189294 Printed all double excitations greater than 0.064558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2511 % Double Excitation Contribution : 9.7489 % ||T1||/||T2|| : 3.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.664098 | | 3 1 | 2 2 | 26 | | 0.607100 | | 3 1 | 4 2 | 28 | | 0.295870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062457 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079614 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081708 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190001 Printed all double excitations greater than 0.062447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6092 % Double Excitation Contribution : 10.3908 % ||T1||/||T2|| : 2.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.109685 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.084433 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.089124 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108782 | | 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.076046 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.115348 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115600 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.083623 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.066274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.189324 Printed all double excitations greater than 0.064470 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= 0.287584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152371 4.146225 2 0.237857 6.472427 3 0.287584 7.825550 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 -7.401265166499112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5807 % Double Excitation Contribution : 10.4193 % ||T1||/||T2|| : 2.9322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.667671 | | 3 1 | 2 2 | 26 | | -0.611652 | | 3 1 | 4 2 | 28 | | -0.219901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086006 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076330 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083157 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.189294 Printed all double excitations greater than 0.064558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2511 % Double Excitation Contribution : 9.7489 % ||T1||/||T2|| : 3.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.664098 | | 3 1 | 2 2 | 26 | | 0.607100 | | 3 1 | 4 2 | 28 | | 0.295870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062457 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079614 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081708 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190001 Printed all double excitations greater than 0.062447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6092 % Double Excitation Contribution : 10.3908 % ||T1||/||T2|| : 2.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.109685 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.084433 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.089124 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108782 | | 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.076046 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.115348 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115600 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.083623 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.066274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.189324 Printed all double excitations greater than 0.064470 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= 0.237857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152379 4.146434 2 0.237864 6.472603 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.450985061127987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5807 % Double Excitation Contribution : 10.4193 % ||T1||/||T2|| : 2.9322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.667675 | | 3 1 | 2 2 | 26 | | -0.611648 | | 3 1 | 4 2 | 28 | | -0.219899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086007 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076331 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083156 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.189294 Printed all double excitations greater than 0.064558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2511 % Double Excitation Contribution : 9.7489 % ||T1||/||T2|| : 3.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.664093 | | 3 1 | 2 2 | 26 | | 0.607104 | | 3 1 | 4 2 | 28 | | 0.295871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062456 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079613 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081707 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190001 Printed all double excitations greater than 0.062447 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152392 4.146792 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.536457050741307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5885 % Double Excitation Contribution : 10.4115 % ||T1||/||T2|| : 2.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.667710 | | 3 1 | 2 2 | 26 | | -0.611674 | | 3 1 | 4 2 | 28 | | -0.219904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.085951 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069209 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077974 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071171 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076315 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083106 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066854 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.189302 Printed all double excitations greater than 0.064534 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.281108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1288904737 3.5072882019 2 0.2304980411 6.2721707564 3 0.2804236164 7.6307147675 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.559958375214304 @@ 3 2 -7.458350807840745 @@ 3 3 -7.408425232550080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3921 % Double Excitation Contribution (+/-): 0.0116 % / 1.5962 % ||T1||/||T2|| : 7.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.586863 | | 3 1 | 2 2 | 26 | | 0.664421 | | 3 1 | 3 2 | 27 | | 0.247648 | | 3 1 | 4 2 | 28 | | 0.334384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5103 % Double Excitation Contribution (+/-): 0.0085 % / 2.4813 % ||T1||/||T2|| : 6.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.781394 | | 3 1 | 2 2 | 26 | | 0.476341 | | 3 1 | 4 2 | 28 | | 0.326715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5166 % Double Excitation Contribution (+/-): 0.0083 % / 2.4751 % ||T1||/||T2|| : 6.2664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.318688 | | 3 1 | 3 2 | 27 | | 0.914056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.056579 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035903 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.045658 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048495 | | 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.036425 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.046560 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.053302 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.031518 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= 0.280424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128890 3.507288 2 0.230498 6.272171 3 0.280424 7.630715 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 -7.408425220393533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3921 % Double Excitation Contribution (+/-): 0.0116 % / 1.5962 % ||T1||/||T2|| : 7.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.586863 | | 3 1 | 2 2 | 26 | | 0.664421 | | 3 1 | 3 2 | 27 | | 0.247647 | | 3 1 | 4 2 | 28 | | 0.334384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5103 % Double Excitation Contribution (+/-): 0.0085 % / 2.4813 % ||T1||/||T2|| : 6.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.781394 | | 3 1 | 2 2 | 26 | | 0.476341 | | 3 1 | 4 2 | 28 | | 0.326715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5166 % Double Excitation Contribution (+/-): 0.0083 % / 2.4751 % ||T1||/||T2|| : 6.2664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.318688 | | 3 1 | 3 2 | 27 | | 0.914056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.056579 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035903 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.045658 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048495 | | 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.036425 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.046560 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.053302 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.031518 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= 0.230498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128891 3.507306 2 0.230499 6.272200 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.458349750194536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3921 % Double Excitation Contribution (+/-): 0.0116 % / 1.5962 % ||T1||/||T2|| : 7.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.586863 | | 3 1 | 2 2 | 26 | | 0.664422 | | 3 1 | 3 2 | 27 | | 0.247648 | | 3 1 | 4 2 | 28 | | 0.334384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5103 % Double Excitation Contribution (+/-): 0.0085 % / 2.4813 % ||T1||/||T2|| : 6.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.781395 | | 3 1 | 2 2 | 26 | | 0.476340 | | 3 1 | 4 2 | 28 | | 0.326715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031558 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128901 3.507567 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.559948143572829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3934 % Double Excitation Contribution (+/-): 0.0116 % / 1.5950 % ||T1||/||T2|| : 7.8258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.586871 | | 3 1 | 2 2 | 26 | | 0.664425 | | 3 1 | 3 2 | 27 | | 0.247637 | | 3 1 | 4 2 | 28 | | 0.334390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030531 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029946 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028828 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030598 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030322 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030288 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028075 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025350 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.547535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2831236059 7.7041852185 2 0.4731944315 12.8762754822 3 0.5450891743 14.8326309518 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.405725243075552 @@ 4 2 -7.215654417431388 @@ 4 3 -7.143759674607351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5923 % Double Excitation Contribution : 10.4077 % ||T1||/||T2|| : 2.9340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.933887 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.112309 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.079649 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.090101 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107107 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.075707 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.102552 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.109497 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.189306 Printed all double excitations greater than 0.064522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4848 % Double Excitation Contribution : 87.5152 % ||T1||/||T2|| : 0.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.095624 | | 4 1 | 2 2 | 13 | | -0.200326 | | 4 1 | 3 2 | 14 | | -0.262710 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.273633 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.201245 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.273633 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.383187 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.193540 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.257320 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.193540 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.201245 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.257320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8386 Printed all single excitations greater than 0.070668 Printed all double excitations greater than 0.187099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8655 % Double Excitation Contribution : 21.1345 % ||T1||/||T2|| : 1.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.828201 | | 4 1 | 3 2 | 14 | | 0.287513 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.121661 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.138870 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.092090 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.138871 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.101867 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.092090 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.114248 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.099693 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.092813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.177613 Printed all double excitations greater than 0.091944 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= 0.545089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283124 7.704195 2 0.473200 12.876431 3 0.545090 14.832662 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.143758525164504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5923 % Double Excitation Contribution : 10.4077 % ||T1||/||T2|| : 2.9340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.933887 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.112309 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.079649 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.090102 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107107 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.075708 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.102552 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.109497 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.189306 Printed all double excitations greater than 0.064522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4862 % Double Excitation Contribution : 87.5138 % ||T1||/||T2|| : 0.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.095626 | | 4 1 | 2 2 | 13 | | -0.200348 | | 4 1 | 3 2 | 14 | | -0.262718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.273629 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.201242 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.273629 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.383184 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.193539 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.257319 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.193539 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.201243 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.257319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8386 Printed all single excitations greater than 0.070672 Printed all double excitations greater than 0.187098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8642 % Double Excitation Contribution : 21.1358 % ||T1||/||T2|| : 1.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.828196 | | 4 1 | 3 2 | 14 | | 0.287506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.121665 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.138877 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.092095 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.138878 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.101876 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.092096 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.114249 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.099693 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.092813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.177611 Printed all double excitations greater than 0.091947 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= 0.473200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283134 7.704476 2 0.473365 12.880909 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= 0.473365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283134 7.704475 2 0.473364 12.880899 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.215484509290949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5926 % Double Excitation Contribution : 10.4074 % ||T1||/||T2|| : 2.9340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.933891 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.112314 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.079650 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.090106 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107110 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.075711 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.102554 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.109499 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.189307 Printed all double excitations greater than 0.064521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5324 % Double Excitation Contribution : 87.4676 % ||T1||/||T2|| : 0.3785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.095701 | | 4 1 | 2 2 | 13 | | -0.200754 | | 4 1 | 3 2 | 14 | | -0.263232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.273482 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.201153 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.273482 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.383025 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.193543 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.257242 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.193543 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.201153 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.257242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8386 Printed all single excitations greater than 0.070802 Printed all double excitations greater than 0.187048 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283161 7.705200 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.405687936286478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6064 % Double Excitation Contribution : 10.3936 % ||T1||/||T2|| : 2.9362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.933963 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.112180 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.079580 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.090009 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107029 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.075647 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.102495 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.109456 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.189321 Printed all double excitations greater than 0.064478 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.560691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2833534979 7.7104408981 2 0.4700478252 12.7906519688 3 0.5374060718 14.6235630962 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.405495351072704 @@ 4 2 -7.218801023744438 @@ 4 3 -7.151442777165811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4234 % Double Excitation Contribution (+/-): 0.0080 % / 2.5686 % ||T1||/||T2|| : 6.1490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.973571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.058166 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.041082 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.046884 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054856 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.039497 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.053334 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.057032 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.032372 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197407 Printed all double excitations greater than 0.032104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0200 % / 99.9800 % ||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 2 2 | 25 25 | (-) 1177 | -0.201395 | | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.299362 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | 0.220095 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.299369 | | 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.418831 | | 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.209245 | | 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | -0.281578 | | 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.209250 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.220103 | | 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | -0.281580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8592 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 : 14.6236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5352 % Double Excitation Contribution (+/-): 0.0096 % / 2.4552 % ||T1||/||T2|| : 6.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.817836 | | 4 1 | 3 2 | 14 | | 0.522899 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.046578 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.032426 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037075 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.044320 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.039870 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.042699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031399 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= 0.537406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283354 7.710451 2 0.470111 12.792378 3 0.537406 14.623573 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.151442397372216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4234 % Double Excitation Contribution (+/-): 0.0080 % / 2.5686 % ||T1||/||T2|| : 6.1490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.973571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.058166 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.041082 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.046884 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054856 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.039497 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.053334 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.057032 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.032372 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197407 Printed all double excitations greater than 0.032104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0200 % / 99.9800 % ||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 2 2 | 25 25 | (-) 1177 | -0.201395 | | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.299362 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | 0.220095 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.299369 | | 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.418831 | | 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.209245 | | 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | -0.281578 | | 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.209250 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.220103 | | 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | -0.281580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8592 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 : 14.6236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5352 % Double Excitation Contribution (+/-): 0.0096 % / 2.4552 % ||T1||/||T2|| : 6.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.817836 | | 4 1 | 3 2 | 14 | | 0.522899 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.046578 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.032426 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037075 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.044320 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.039870 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.042699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031399 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= 0.470111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283355 7.710482 2 0.470291 12.797256 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= 0.470291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283355 7.710482 2 0.470290 12.797243 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.218558803307372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4234 % Double Excitation Contribution (+/-): 0.0080 % / 2.5686 % ||T1||/||T2|| : 6.1490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.973571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.058166 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.041082 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.046884 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054856 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.039497 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.053334 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.057032 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.032372 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197407 Printed all double excitations greater than 0.032104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0201 % / 99.9799 % ||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 2 2 | 25 25 | (-) 1177 | -0.201380 | | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.299347 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | 0.220083 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.299353 | | 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.418824 | | 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.209262 | | 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | -0.281573 | | 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.209264 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.220089 | | 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | -0.281573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8592 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= 0.283355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283381 7.711185 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.405468013851750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4271 % Double Excitation Contribution (+/-): 0.0080 % / 2.5649 % ||T1||/||T2|| : 6.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.973590 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.058083 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.041036 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.046825 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054805 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.039463 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.053296 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.057010 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.032357 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032080 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.6073879925 Total MP2 energy: -7.6750210512 Total CC2 energy: -7.6751876788 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1125346 | 3.06222 | 24698.491 | 96.79 | | ^1A1 | 2 | 0.2201271 | 5.98996 | 48312.310 | 95.19 | | ^1A1 | 3 | 0.2294664 | 6.24410 | 50362.042 | 95.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0913541 | 2.48587 | 20049.913 | 99.53 | | ^3A1 | 2 | 0.2027835 | 5.51802 | 44505.839 | 99.19 | | ^3A1 | 3 | 0.2249080 | 6.12006 | 49361.607 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1613142 | 4.38958 | 35404.379 | 95.61 | | ^1B1 | 2 | 0.2437641 | 6.63316 | 53500.036 | 95.22 | | ^1B1 | 3 | 0.2967229 | 8.07424 | 65123.150 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1323276 | 3.60082 | 29042.553 | 99.52 | | ^3B1 | 2 | 0.2356750 | 6.41304 | 51724.683 | 98.80 | | ^3B1 | 3 | 0.2882600 | 7.84395 | 63265.747 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1613142 | 4.38958 | 35404.379 | 95.61 | | ^1B2 | 2 | 0.2437641 | 6.63316 | 53500.036 | 95.22 | | ^1B2 | 3 | 0.2967229 | 8.07424 | 65123.150 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1323276 | 3.60082 | 29042.553 | 99.52 | | ^3B2 | 2 | 0.2356750 | 6.41304 | 51724.683 | 98.80 | | ^3B2 | 3 | 0.2882600 | 7.84395 | 63265.747 | 99.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2910502 | 7.91988 | 63878.130 | 95.17 | | ^1A2 | 2 | 0.5455418 | 14.84495 | 119732.590 | 94.76 | | ^1A2 | 3 | 0.5710049 | 15.53783 | 125321.096 | 95.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2920698 | 7.94762 | 64101.918 | 99.04 | | ^3A2 | 2 | 0.5455589 | 14.84541 | 119736.333 | 99.14 | | ^3A2 | 3 | 0.5701541 | 15.51468 | 125134.366 | 99.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5626530736 2 ^1A1 -7.4550605958 3 ^1A1 -7.4457213278 1 ^3A1 -7.5838335537 2 ^3A1 -7.4724041542 3 ^3A1 -7.4502796478 1 ^1B1 -7.5138734590 2 ^1B1 -7.4314235780 3 ^1B1 -7.3784647738 1 ^3B1 -7.5428600684 2 ^3B1 -7.4395126785 3 ^3B1 -7.3869277211 1 ^1B2 -7.5138734590 2 ^1B2 -7.4314235780 3 ^1B2 -7.3784647738 1 ^3B2 -7.5428600684 2 ^3B2 -7.4395126785 3 ^3B2 -7.3869277211 1 ^1A2 -7.3841375017 2 ^1A2 -7.1296458509 3 ^1A2 -7.1041827462 1 ^3A2 -7.3831178492 2 ^3A2 -7.1296287984 3 ^3A2 -7.1050335525 Total SCF energy: -7.6073879925 Total RSTAR energy: -7.6751876788 Total CCSD energy: -7.6884270782 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1057195 | 2.87677 | 23202.743 | 91.54 | | ^1A1 | 2 | 0.2137314 | 5.81593 | 46908.622 | 90.21 | | ^1A1 | 3 | 0.2245983 | 6.11163 | 49293.619 | 91.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0905734 | 2.46463 | 19878.553 | 98.90 | | ^3A1 | 2 | 0.1986752 | 5.40623 | 43604.166 | 98.03 | | ^3A1 | 3 | 0.2203912 | 5.99715 | 48370.267 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1532628 | 4.17049 | 33637.290 | 90.03 | | ^1B1 | 2 | 0.2386300 | 6.49345 | 52373.224 | 90.65 | | ^1B1 | 3 | 0.2883975 | 7.84770 | 63295.943 | 89.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1292822 | 3.51795 | 28374.159 | 98.47 | | ^3B1 | 2 | 0.2311952 | 6.29114 | 50741.481 | 97.61 | | ^3B1 | 3 | 0.2811076 | 7.64933 | 61695.992 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1532628 | 4.17049 | 33637.290 | 90.03 | | ^1B2 | 2 | 0.2386300 | 6.49345 | 52373.224 | 90.65 | | ^1B2 | 3 | 0.2883975 | 7.84770 | 63295.943 | 89.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1292822 | 3.51795 | 28374.159 | 98.47 | | ^3B2 | 2 | 0.2311952 | 6.29114 | 50741.481 | 97.61 | | ^3B2 | 3 | 0.2811076 | 7.64933 | 61695.992 | 97.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2839549 | 7.72681 | 62320.894 | 90.01 | | ^1A2 | 2 | 0.4845338 | 13.18484 | 106342.884 | 16.88 | | ^1A2 | 3 | 0.5475345 | 14.89917 | 120169.938 | 77.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2840810 | 7.73024 | 62348.562 | 97.54 | | ^3A2 | 2 | 0.5380705 | 14.64164 | 118092.828 | 97.66 | | ^3A2 | 3 | 0.5606911 | 15.25718 | 123057.481 | 97.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5827076009 2 ^1A1 -7.4746956663 3 ^1A1 -7.4638288222 1 ^3A1 -7.5978537268 2 ^3A1 -7.4897518768 3 ^3A1 -7.4680359238 1 ^1B1 -7.5351643088 2 ^1B1 -7.4497971104 3 ^1B1 -7.4000295372 1 ^3B1 -7.5591448941 2 ^3B1 -7.4572318764 3 ^3B1 -7.4073194534 1 ^1B2 -7.5351643088 2 ^1B2 -7.4497971104 3 ^1B2 -7.4000295372 1 ^3B2 -7.5591448941 2 ^3B2 -7.4572318764 3 ^3B2 -7.4073194534 1 ^1A2 -7.4044721877 2 ^1A2 -7.2038932408 3 ^1A2 -7.1408925470 1 ^3A2 -7.4043461229 2 ^3A2 -7.1503565590 3 ^3A2 -7.1277359345 Total SCF energy: -7.6073879925 Total RSTAR energy: -7.6884270782 Total CC3 energy: -7.6888488490 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1048933 | 2.85429 | 23021.420 | 91.09 | | ^1A1 | 2 | 0.2128658 | 5.79237 | 46718.648 | 89.83 | | ^1A1 | 3 | 0.2238466 | 6.09118 | 49128.656 | 91.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0904658 | 2.46170 | 19854.958 | 98.86 | | ^3A1 | 2 | 0.1981072 | 5.39077 | 43479.499 | 97.94 | | ^3A1 | 3 | 0.2197022 | 5.97840 | 48219.070 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1523918 | 4.14679 | 33446.133 | 89.59 | | ^1B1 | 2 | 0.2378638 | 6.47260 | 52205.067 | 90.25 | | ^1B1 | 3 | 0.2875837 | 7.82555 | 63117.322 | 89.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1289007 | 3.50757 | 28290.435 | 98.39 | | ^3B1 | 2 | 0.2304991 | 6.27220 | 50588.704 | 97.51 | | ^3B1 | 3 | 0.2804236 | 7.63072 | 61545.872 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1523918 | 4.14679 | 33446.133 | 89.59 | | ^1B2 | 2 | 0.2378638 | 6.47260 | 52205.067 | 90.25 | | ^1B2 | 3 | 0.2875837 | 7.82555 | 63117.322 | 89.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1289007 | 3.50757 | 28290.435 | 98.39 | | ^3B2 | 2 | 0.2304991 | 6.27220 | 50588.704 | 97.51 | | ^3B2 | 3 | 0.2804236 | 7.63072 | 61545.872 | 97.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2831609 | 7.70520 | 62146.636 | 89.61 | | ^1A2 | 2 | 0.4733643 | 12.88090 | 103891.463 | 12.53 | | ^1A2 | 3 | 0.5450903 | 14.83266 | 119633.497 | 78.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2833808 | 7.71118 | 62194.904 | 97.43 | | ^3A2 | 2 | 0.4702900 | 12.79724 | 103216.733 | 0.00 | | ^3A2 | 3 | 0.5374065 | 14.62357 | 117947.082 | 97.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5839555394 2 ^1A1 -7.4759830250 3 ^1A1 -7.4650022189 1 ^3A1 -7.5983830032 2 ^3A1 -7.4907416750 3 ^3A1 -7.4691465994 1 ^1B1 -7.5364570507 2 ^1B1 -7.4509850611 3 ^1B1 -7.4012651665 1 ^3B1 -7.5599481436 2 ^3B1 -7.4583497502 3 ^3B1 -7.4084252204 1 ^1B2 -7.5364570507 2 ^1B2 -7.4509850611 3 ^1B2 -7.4012651665 1 ^3B2 -7.5599481436 2 ^3B2 -7.4583497502 3 ^3B2 -7.4084252204 1 ^1A2 -7.4056879363 2 ^1A2 -7.2154845093 3 ^1A2 -7.1437585252 1 ^3A2 -7.4054680139 2 ^3A2 -7.2185588033 3 ^3A2 -7.1514423974 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3585.667 909.753 Date and time (Linux) : Sat Jan 18 07:36:28 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 59 minutes 49 seconds Total wall time used in DALTON: 15 minutes 11 seconds Date and time (Linux) : Sat Jan 18 07:36:28 2020 Host name : nazare095.cluster