************************************************************************ *************** 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) : Wed Oct 9 17:24:03 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 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-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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-pVTZ" 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 -0.27632876 Isotope 1 1 : 0.00000000 0.00000000 1.92367124 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 -0.2763287607 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.194376 0.000000 1.000000 0.000000 IC 1.194376 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 423132.39 MHz ( 14.114177 cm-1) @ Nuclear repulsion energy : 1.363636363636 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.09468496 2.78241145 9.28112557 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.07 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 -2.503074 -0.571649 -0.163485 -0.065792 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) : Wed Oct 9 17:24:03 2019 Host name : nazare079.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 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** 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 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.91241790808 7.04D-01 -7.91D+00 2 0 0 0 Virial theorem: -V/T = 1.936720 @ MULPOP Li 0.60; H -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.94228219433 1.43D-01 -2.99D-02 2 0 0 0 Virial theorem: -V/T = 1.961686 @ MULPOP Li 0.28; H -0.28; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.94492716731 3.00D-02 -2.64D-03 2 0 0 0 Virial theorem: -V/T = 1.965190 @ MULPOP Li 0.18; H -0.18; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.94518303907 7.17D-03 -2.56D-04 2 0 0 0 Virial theorem: -V/T = 1.965629 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 5 -7.94521014995 1.59D-03 -2.71D-05 2 0 0 0 Virial theorem: -V/T = 1.965697 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 6 -7.94521172305 2.87D-04 -1.57D-06 2 0 0 0 Virial theorem: -V/T = 1.965734 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 7 -7.94521176689 2.32D-05 -4.38D-08 2 0 0 0 Virial theorem: -V/T = 1.965742 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 8 -7.94521176706 2.69D-06 -1.76D-10 2 0 0 0 Virial theorem: -V/T = 1.965743 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 9 -7.94521176707 3.73D-07 -2.61D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.945211767067 3.73D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.41950534 -0.32032648 0.00543806 0.06748515 0.10790407 0.20503792 0.23441072 0.26424716 0.38805119 0.49425533 0.62914239 0.73383519 0.78606355 0.81275775 1.00322541 1.33053828 1.35282648 1.86906493 2.88271770 3.75992456 4.09917343 4.71995108 2 B1 0.03670596 0.12733892 0.23846250 0.37688398 0.72883357 0.73539729 0.76552556 0.95605107 1.54431016 3.75003831 4.59180006 3 B2 0.03670596 0.12733892 0.23846250 0.37688398 0.72883357 0.73539729 0.76552556 0.95605107 1.54431016 3.75003831 4.59180006 4 A2 0.23441072 0.73383519 0.78606355 3.75992456 E(LUMO) : 0.00543806 au (symmetry 1) - E(HOMO) : -0.32032648 au (symmetry 1) ------------------------------------------ gap : 0.32576454 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.188 0.025 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.945211767067 @ Nuclear repulsion: 1.363636363636 @ Electronic energy: -9.308848130704 @ Final gradient norm: 0.000000373308 Date and time (Linux) : Wed Oct 9 17:24:03 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 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 0.9901 -0.0125 -0.0264 0.0094 -0.0525 -0.0920 0.0000 2 Li :s -0.0333 0.9231 0.1351 0.0208 -0.8977 -0.7274 0.0000 3 Li :s -0.0277 -0.1563 -0.3409 1.1839 -1.0464 -0.1145 0.0000 4 Li :s 0.0153 -0.3924 1.1255 -0.9506 2.8653 1.0230 -0.0000 5 Li :pz -0.1422 1.0186 -0.3426 0.3062 0.7410 0.3098 0.0000 6 Li :pz 0.0699 -0.4411 0.1290 1.3200 0.3887 -0.8494 -0.0000 7 Li :pz 0.0554 -0.3856 -0.4094 -1.5358 -0.7008 0.3016 -0.0000 8 Li :dxx 0.0059 -0.0199 0.0235 0.0053 0.0405 0.1426 0.1240 9 Li :dyy 0.0059 -0.0199 0.0235 0.0053 0.0405 0.1426 -0.1240 10 Li :dzz -0.0041 0.0235 0.0206 -0.0455 0.1081 -0.0517 -0.0000 11 Li :dxx 0.0042 -0.0218 -0.0814 -0.0305 -0.2811 -0.4027 -0.5835 12 Li :dyy 0.0042 -0.0218 -0.0814 -0.0305 -0.2811 -0.4027 0.5835 13 Li :dzz 0.0039 -0.0120 -0.0181 0.2897 -0.4139 0.5920 0.0000 14 Li :fxxz 0.0032 -0.0098 -0.0016 -0.0140 -0.0228 0.0849 0.0236 15 Li :fyyz 0.0032 -0.0098 -0.0016 -0.0140 -0.0228 0.0849 -0.0236 16 Li :fzzz 0.0004 0.0011 0.0010 -0.0021 -0.0118 0.0787 0.0000 17 H :s 0.0184 0.8195 -0.1140 0.0924 0.0374 0.2849 -0.0000 18 H :s 0.0298 -0.1773 0.0029 0.2001 -0.1793 -0.0308 0.0000 19 H :s 0.0049 -0.0752 -0.1135 -1.2148 -0.0531 -0.6892 -0.0000 21 H :pz -0.0082 -0.0098 0.0047 -0.0170 0.0646 -0.1056 0.0000 24 H :dzz -0.0004 0.0054 0.0000 -0.0068 0.0011 0.0163 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0216 0.1151 -0.0950 0.1526 0.0000 2 Li :s 0.0981 -0.5785 -0.1088 0.5073 0.0000 3 Li :s -5.3348 0.9110 7.5384 2.2914 0.0000 4 Li :s 0.5066 -1.8087 0.2850 -0.6228 -0.0000 5 Li :pz 0.5787 0.2951 4.2159 1.2265 0.0000 6 Li :pz -4.7931 -0.2320 0.7612 0.9638 -0.0000 7 Li :pz 0.8280 -0.0048 -1.8153 -0.7615 -0.0000 8 Li :dxx -0.0757 -0.1077 0.1786 -0.4848 0.6053 9 Li :dyy -0.0757 -0.1077 0.1786 -0.4848 -0.6053 10 Li :dzz 0.1321 -0.4398 -0.0742 0.4036 -0.0000 11 Li :dxx 0.3241 0.6631 -0.6102 0.2223 -0.3889 12 Li :dyy 0.3241 0.6631 -0.6102 0.2223 0.3889 13 Li :dzz -1.3317 1.0493 1.2063 -0.0526 0.0000 14 Li :fxxz -0.0284 0.1258 0.3554 -0.0351 -0.2806 15 Li :fyyz -0.0284 0.1258 0.3554 -0.0351 0.2806 16 Li :fzzz -0.0534 0.0750 0.2940 -0.1236 0.0000 17 H :s 0.6552 -0.3509 -0.3402 0.0554 -0.0000 18 H :s -1.0058 0.7808 1.3181 0.8777 -0.0000 19 H :s 6.8535 -1.0703 -10.5458 -3.1172 -0.0000 20 H :pz -0.0021 0.0183 -0.0299 -0.0268 -0.0000 21 H :pz 0.0173 -0.1691 -0.0599 0.2931 0.0000 22 H :dxx 0.0320 -0.0166 -0.0405 -0.0448 0.0040 23 H :dyy 0.0320 -0.0166 -0.0405 -0.0448 -0.0040 24 H :dzz 0.0327 -0.0140 -0.0361 -0.0548 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3500 -0.2996 0.2039 -3.6009 -0.1632 0.8490 0.0000 2 Li :px -0.4880 -1.6157 0.0823 4.0561 0.0393 -0.5551 -0.0000 3 Li :px 1.0149 1.2449 -0.1494 0.6212 0.0777 -0.2978 0.0000 4 Li :dxz 0.0243 -0.0153 -0.2979 0.0890 0.6943 1.4079 0.0000 5 Li :dxz -0.0917 0.1851 1.1513 0.0013 -0.5676 -0.7417 -0.0000 6 Li :fxxx 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 -0.2041 7 Li :fxyy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 0.6124 8 Li :fxzz 0.0207 0.0526 -0.0653 -0.2139 -0.5834 0.4868 0.0000 9 H :px 0.0019 -0.0022 0.0018 -0.0088 -0.0228 0.0443 -0.0000 10 H :px -0.0032 -0.0103 0.0916 0.0005 0.2810 -0.3777 -0.0000 11 H :dxz 0.0003 -0.0023 -0.0124 0.0082 -0.0019 0.0289 0.0000 Orbital 8 9 10 1 Li :px -5.6093 -4.4202 1.8976 2 Li :px 1.4520 2.5024 -0.8775 3 Li :px 2.5745 1.6505 -0.7588 4 Li :dxz 0.1290 -1.5263 0.2922 5 Li :dxz -0.0141 0.2523 -0.1927 6 Li :fxxx 0.4255 0.1221 -0.0711 7 Li :fxyy 0.4255 0.1221 -0.0711 8 Li :fxzz 0.4699 -0.5964 -0.0667 9 H :px 0.0136 -0.1431 -0.3832 10 H :px -0.1753 2.3557 0.0298 11 H :dxz -0.0044 -0.0141 0.9946 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3500 -0.2996 0.2039 -3.6009 -0.1632 0.8490 0.0000 2 Li :py -0.4880 -1.6157 0.0823 4.0561 0.0393 -0.5551 -0.0000 3 Li :py 1.0149 1.2449 -0.1494 0.6212 0.0777 -0.2978 0.0000 4 Li :dyz 0.0243 -0.0153 -0.2979 0.0890 0.6943 1.4079 0.0000 5 Li :dyz -0.0917 0.1851 1.1513 0.0013 -0.5676 -0.7417 -0.0000 6 Li :fxxy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 0.6124 7 Li :fyyy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 -0.2041 8 Li :fyzz 0.0207 0.0526 -0.0653 -0.2139 -0.5834 0.4868 0.0000 9 H :py 0.0019 -0.0022 0.0018 -0.0088 -0.0228 0.0443 -0.0000 10 H :py -0.0032 -0.0103 0.0916 0.0005 0.2810 -0.3777 -0.0000 11 H :dyz 0.0003 -0.0023 -0.0124 0.0082 -0.0019 0.0289 0.0000 Orbital 8 9 10 1 Li :py -5.6093 -4.4202 1.8976 2 Li :py 1.4520 2.5024 -0.8775 3 Li :py 2.5745 1.6505 -0.7588 4 Li :dyz 0.1290 -1.5263 0.2922 5 Li :dyz -0.0141 0.2523 -0.1927 6 Li :fxxy 0.4255 0.1221 -0.0711 7 Li :fyyy 0.4255 0.1221 -0.0711 8 Li :fyzz 0.4699 -0.5964 -0.0667 9 H :py 0.0136 -0.1431 -0.3832 10 H :py -0.1753 2.3557 0.0298 11 H :dyz -0.0044 -0.0141 0.9946 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2480 -1.2106 -0.8104 -0.2028 2 Li :dxy 1.1669 0.7778 0.4632 0.0769 3 Li :fxyz -0.0471 0.5611 -0.8327 -0.2120 4 H :dxy 0.0051 -0.0081 0.0239 1.0395 Total CPU time used in SIRIUS : 0.25 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:03 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.9905359204084396 Iter. 1: Coupled cluster CC2 energy : -7.9905334596393178 Iter. 2: Coupled cluster CC2 energy : -7.9906463041676838 Iter. 3: Coupled cluster CC2 energy : -7.9906484919957359 Iter. 4: Coupled cluster CC2 energy : -7.9906464876585099 Iter. 5: Coupled cluster CC2 energy : -7.9906467826808019 Iter. 6: Coupled cluster CC2 energy : -7.9906467931030818 Iter. 7: Coupled cluster CC2 energy : -7.9906467819223925 Iter. 8: Coupled cluster CC2 energy : -7.9906467838413535 CC2 energy converged to within 0.10D-07 is -7.990646783841 Final 2-norm of the CC vector function: 2.93283039D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9452117671 Total MP2 energy: -7.9905359204 Total CC2 energy: -7.9906467838 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1543000745 4.1987186105 2 0.2501227113 6.8061851976 3 0.2720602279 7.4031353908 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.836346709355016 @@ 1 2 -7.740524072513963 @@ 1 3 -7.718586555900146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3625 % Double Excitation Contribution : 3.6375 % ||T1||/||T2|| : 5.1470 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 | 23 | | 0.888195 | | 1 1 | 2 2 | 24 | | -0.205052 | | 1 1 | 3 2 | 25 | | -0.335740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.073558 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.094632 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.072518 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.064133 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.061377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2912 % Double Excitation Contribution : 3.7088 % ||T1||/||T2|| : 5.0953 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 | 24 | | 0.903070 | | 1 1 | 3 2 | 25 | | -0.349705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054081 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092999 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.050631 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.057235 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.086458 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.056902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196256 Printed all double excitations greater than 0.038517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9553 % Double Excitation Contribution : 4.0447 % ||T1||/||T2|| : 4.8707 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 | 23 | | 0.400645 | | 1 1 | 2 2 | 24 | | 0.280094 | | 1 1 | 3 2 | 25 | | 0.827421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.044057 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.079591 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.079751 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.067020 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.068500 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.061483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040223 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1363512359 3.7103058663 2 0.2264652243 6.1624322295 3 0.2712352866 7.3806875959 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.854295547989007 @@ 1 2 -7.764181559510889 @@ 1 3 -7.719411497205520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4886 % Double Excitation Contribution (+/-): 0.0076 % / 0.5037 % ||T1||/||T2|| : 13.9484 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 | 23 | | 0.843079 | | 1 1 | 2 2 | 24 | | -0.356510 | | 1 1 | 3 2 | 25 | | -0.273235 | | 1 1 | 4 2 | 26 | | -0.211069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.025978 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028430 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.027704 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.014340 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3040 % Double Excitation Contribution (+/-): 0.0037 % / 0.6923 % ||T1||/||T2|| : 11.9452 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 | 23 | | 0.288474 | | 1 1 | 2 2 | 24 | | 0.794852 | | 1 1 | 3 2 | 25 | | -0.394472 | | 1 1 | 6 2 | 28 | | 0.284183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044799 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017284 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.017541 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.021972 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.027955 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.026587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9734 % Double Excitation Contribution (+/-): 0.0061 % / 1.0205 % ||T1||/||T2|| : 9.8190 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 | 23 | | 0.426531 | | 1 1 | 2 2 | 24 | | 0.233105 | | 1 1 | 3 2 | 25 | | 0.835206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040369 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029570 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024478 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.025764 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040532 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032580 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.032067 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.030057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020264 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1917630544 5.2181381501 2 0.2777132375 7.5569616061 3 0.3564264286 9.6988564901 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.798883729458400 @@ 2 2 -7.712933546331655 @@ 2 3 -7.634220355281114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6505 % Double Excitation Contribution : 4.3495 % ||T1||/||T2|| : 4.6895 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 | 12 | | 0.811449 | | 2 1 | 2 2 | 13 | | -0.518993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074497 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.084380 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.071132 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.067720 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.060048 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047447 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043930 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7441 % Double Excitation Contribution : 4.2559 % ||T1||/||T2|| : 4.7431 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 | 12 | | 0.538441 | | 2 1 | 2 2 | 13 | | 0.787675 | | 2 1 | 4 2 | 15 | | 0.203685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051584 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.071141 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.056823 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.063936 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071147 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.068006 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.060790 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.062032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195698 Printed all double excitations greater than 0.041259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1910 % Double Excitation Contribution : 3.8090 % ||T1||/||T2|| : 5.0253 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 | 14 | | 0.966809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059847 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083563 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065072 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.090073 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042932 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.066007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039033 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1705030178 4.6396231250 2 0.2681077826 7.2955838833 3 0.3369589048 9.1691182204 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.820143766089057 @@ 2 2 -7.722539001195205 @@ 2 3 -7.653687879081586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4586 % Double Excitation Contribution (+/-): 0.0055 % / 0.5359 % ||T1||/||T2|| : 13.5533 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 | 12 | | 0.716422 | | 2 1 | 2 2 | 13 | | -0.604405 | | 2 1 | 3 2 | 14 | | 0.272399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.022349 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.029173 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.022629 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.026404 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.023483 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016078 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.015271 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9992 % Double Excitation Contribution (+/-): 0.0048 % / 0.9960 % ||T1||/||T2|| : 9.9459 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 | 12 | | 0.682453 | | 2 1 | 2 2 | 13 | | 0.652416 | | 2 1 | 3 2 | 14 | | -0.206656 | | 2 1 | 4 2 | 15 | | 0.220530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032192 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040792 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030396 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035726 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027259 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023961 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.029727 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.020745 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2553 % Double Excitation Contribution (+/-): 0.0053 % / 0.7394 % ||T1||/||T2|| : 11.5448 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 | 13 | | 0.348915 | | 2 1 | 3 2 | 14 | | 0.919626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020315 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018034 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019305 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032011 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035235 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029041 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.027725 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017259 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1917630544 5.2181381501 2 0.2777132375 7.5569616061 3 0.3564264286 9.6988564901 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.798883729458402 @@ 3 2 -7.712933546331655 @@ 3 3 -7.634220355281113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6505 % Double Excitation Contribution : 4.3495 % ||T1||/||T2|| : 4.6895 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 | 12 | | 0.811449 | | 3 1 | 2 2 | 13 | | -0.518993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074497 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.084380 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.071132 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.067720 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.060048 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047447 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043930 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7441 % Double Excitation Contribution : 4.2559 % ||T1||/||T2|| : 4.7431 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 | 12 | | 0.538441 | | 3 1 | 2 2 | 13 | | 0.787675 | | 3 1 | 4 2 | 15 | | 0.203685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051584 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.071141 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.056823 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.063936 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071147 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.068006 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.060790 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.062032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195698 Printed all double excitations greater than 0.041259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1910 % Double Excitation Contribution : 3.8090 % ||T1||/||T2|| : 5.0253 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 | 14 | | 0.966809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059847 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083563 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065072 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.090073 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042932 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.066007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039033 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1705030178 4.6396231250 2 0.2681077826 7.2955838833 3 0.3369589048 9.1691182204 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.820143766089058 @@ 3 2 -7.722539001195204 @@ 3 3 -7.653687879081587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4586 % Double Excitation Contribution (+/-): 0.0055 % / 0.5359 % ||T1||/||T2|| : 13.5533 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 | 12 | | 0.716422 | | 3 1 | 2 2 | 13 | | -0.604405 | | 3 1 | 3 2 | 14 | | 0.272399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.022349 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.029173 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.022629 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.026404 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.023483 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016078 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.015271 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9992 % Double Excitation Contribution (+/-): 0.0048 % / 0.9960 % ||T1||/||T2|| : 9.9459 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 | 12 | | 0.682453 | | 3 1 | 2 2 | 13 | | 0.652416 | | 3 1 | 3 2 | 14 | | -0.206656 | | 3 1 | 4 2 | 15 | | 0.220530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032192 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040792 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030396 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035726 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027259 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023961 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.029727 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.020745 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2553 % Double Excitation Contribution (+/-): 0.0053 % / 0.7394 % ||T1||/||T2|| : 11.5448 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 | 13 | | 0.348915 | | 3 1 | 3 2 | 14 | | 0.919626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020315 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018034 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019305 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032011 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035235 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029041 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.027725 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017259 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3512049871 9.5567738398 2 0.7142584209 19.4359603169 3 0.7882957951 21.4506197506 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.639441796762873 @@ 4 2 -7.276388362917965 @@ 4 3 -7.202350988777228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6408 % Double Excitation Contribution : 4.3592 % ||T1||/||T2|| : 4.6840 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 | 5 | | 0.974412 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.079783 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.091060 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.084660 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.076378 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.068906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0547 % Double Excitation Contribution : 99.9453 % ||T1||/||T2|| : 0.0234 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 | 5 | | 0.022640 | | 4 1 | 3 2 | 7 | | 0.004908 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004677 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8054 % Double Excitation Contribution : 19.1946 % ||T1||/||T2|| : 2.0518 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 | 6 | | 0.650937 | | 4 1 | 3 2 | 7 | | 0.614170 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.252133 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.252136 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.118930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.179784 Printed all double excitations greater than 0.087623 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 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 0.3516769286 9.5696160230 2 0.7140648834 19.4306938940 3 0.7887113800 21.4619283910 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.638969855201922 @@ 4 2 -7.276581900407044 @@ 4 3 -7.201935403874621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2173 % Double Excitation Contribution (+/-): 0.0048 % / 0.7779 % ||T1||/||T2|| : 11.2590 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 | 5 | | 0.991431 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.033654 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.041213 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.034313 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.036975 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.034435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 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 : 21.4619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6232 % Double Excitation Contribution (+/-): 0.0042 % / 1.3726 % ||T1||/||T2|| : 8.4637 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 | 6 | | -0.590620 | | 4 1 | 3 2 | 7 | | -0.794434 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.058246 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.058256 | | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.027702 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.024804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023467 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.9906467838413535 Iter. 1: Coupled cluster CCSD energy : -7.9982519651894730 Iter. 2: Coupled cluster CCSD energy : -8.0012478817625841 Iter. 3: Coupled cluster CCSD energy : -8.0012690824716532 Iter. 4: Coupled cluster CCSD energy : -8.0012712234644923 Iter. 5: Coupled cluster CCSD energy : -8.0012797256563832 Iter. 6: Coupled cluster CCSD energy : -8.0012836405182561 Iter. 7: Coupled cluster CCSD energy : -8.0012846623785130 Iter. 8: Coupled cluster CCSD energy : -8.0012845875363521 Iter. 9: Coupled cluster CCSD energy : -8.0012845125687768 Iter. 10: Coupled cluster CCSD energy : -8.0012844708178097 Iter. 11: Coupled cluster CCSD energy : -8.0012844595773132 Iter. 12: Coupled cluster CCSD energy : -8.0012844703842276 Iter. 13: Coupled cluster CCSD energy : -8.0012844739856401 CCSD energy converged to within 0.10D-07 is -8.001284473986 Final 2-norm of the CC vector function: 9.41676815D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9452117671 Total RSTAR energy: -7.9906467838 Total CCSD energy: -8.0012844740 +--------------------------------------------+ ! 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: 1576 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 0.1463978486 3.9836881049 2 0.2427314975 6.6050600390 3 0.2669451164 7.2639461242 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.854886625417602 @@ 1 2 -7.758552976461544 @@ 1 3 -7.734339357629111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8700 % Double Excitation Contribution : 8.1300 % ||T1||/||T2|| : 3.3616 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 | 23 | | 0.862377 | | 1 1 | 2 2 | 24 | | -0.210558 | | 1 1 | 3 2 | 25 | | -0.331049 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088365 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127600 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.109474 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.107781 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.108115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.191698 Printed all double excitations greater than 0.057026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1173 % Double Excitation Contribution : 7.8827 % ||T1||/||T2|| : 3.4185 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 | 24 | | 0.873391 | | 1 1 | 3 2 | 25 | | -0.360267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.075927 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113235 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089188 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.135591 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4520 % Double Excitation Contribution : 7.5480 % ||T1||/||T2|| : 3.4998 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 | 23 | | 0.406264 | | 1 1 | 2 2 | 24 | | 0.286903 | | 1 1 | 3 2 | 25 | | 0.800485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.083876 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.055976 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100712 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.091481 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.101072 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.101548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192304 Printed all double excitations greater than 0.054947 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1336705820 3.6373615654 2 0.2231822022 6.0730966520 3 0.2659426397 7.2366673466 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.867613891947221 @@ 1 2 -7.778102271818673 @@ 1 3 -7.735341834288929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8087 % Double Excitation Contribution (+/-): 0.0099 % / 1.1814 % ||T1||/||T2|| : 9.1072 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 | 23 | | 0.849294 | | 1 1 | 2 2 | 24 | | -0.334909 | | 1 1 | 3 2 | 25 | | -0.287895 | | 1 1 | 4 2 | 26 | | -0.199557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035432 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038571 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044775 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.049257 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4849 % Double Excitation Contribution (+/-): 0.0038 % / 1.5112 % ||T1||/||T2|| : 8.0625 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 | 23 | | 0.237744 | | 1 1 | 2 2 | 24 | | 0.809128 | | 1 1 | 3 2 | 25 | | -0.396278 | | 1 1 | 6 2 | 28 | | 0.279448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056134 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028527 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034732 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.038814 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044583 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.024913 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.026056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9696 % Double Excitation Contribution (+/-): 0.0069 % / 2.0235 % ||T1||/||T2|| : 6.9464 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 | 23 | | 0.432381 | | 1 1 | 2 2 | 24 | | 0.250286 | | 1 1 | 3 2 | 25 | | 0.821951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042981 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041203 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031708 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.035360 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030392 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050683 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045608 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.050743 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.028498 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1839023809 5.0042383426 2 0.2718613655 7.3977240684 3 0.3475059824 9.4561188030 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.817382093130580 @@ 2 2 -7.729423108486422 @@ 2 3 -7.653778491560191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2882 % Double Excitation Contribution : 8.7118 % ||T1||/||T2|| : 3.2371 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 | 12 | | 0.781904 | | 2 1 | 2 2 | 13 | | -0.519599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086638 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.103167 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.092611 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103206 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100152 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063457 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.068957 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069896 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.062931 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9419 % Double Excitation Contribution : 8.0581 % ||T1||/||T2|| : 3.3779 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 | 12 | | 0.547177 | | 2 1 | 2 2 | 13 | | 0.757259 | | 2 1 | 4 2 | 15 | | 0.201299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074812 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.079432 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067183 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081514 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.092478 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091926 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093286 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5450 % Double Excitation Contribution : 8.4550 % ||T1||/||T2|| : 3.2905 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 | 14 | | 0.939501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089628 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123351 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100802 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.139762 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117147 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058155 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1658512317 4.5130415885 2 0.2635522633 7.1716218965 3 0.3307555974 9.0003176405 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.835433242247375 @@ 2 2 -7.737732210669467 @@ 2 3 -7.670528876581962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4862 % Double Excitation Contribution (+/-): 0.0072 % / 1.5066 % ||T1||/||T2|| : 8.0659 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 | 12 | | 0.718319 | | 2 1 | 2 2 | 13 | | -0.600730 | | 2 1 | 3 2 | 14 | | 0.262537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033571 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042131 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036093 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043305 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041818 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024626 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030554 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027213 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030068 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0483 % Double Excitation Contribution (+/-): 0.0056 % / 1.9461 % ||T1||/||T2|| : 7.0879 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 | 12 | | 0.671266 | | 2 1 | 2 2 | 13 | | 0.659246 | | 2 1 | 4 2 | 15 | | 0.223703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036127 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045480 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038921 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049309 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045000 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031944 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039676 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032396 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038014 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1626 % Double Excitation Contribution (+/-): 0.0058 % / 1.8316 % ||T1||/||T2|| : 7.3092 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 | 13 | | 0.325342 | | 2 1 | 3 2 | 14 | | 0.922407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027373 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048151 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053609 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045749 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050487 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027110 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1839023809 5.0042383426 2 0.2718613655 7.3977240684 3 0.3475059824 9.4561188030 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.817382093130580 @@ 3 2 -7.729423108486421 @@ 3 3 -7.653778491560193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2882 % Double Excitation Contribution : 8.7118 % ||T1||/||T2|| : 3.2371 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 | 12 | | 0.781904 | | 3 1 | 2 2 | 13 | | -0.519599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086638 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.103167 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.092611 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103206 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100152 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063457 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.068957 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069896 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.062931 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9419 % Double Excitation Contribution : 8.0581 % ||T1||/||T2|| : 3.3779 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 | 12 | | 0.547177 | | 3 1 | 2 2 | 13 | | 0.757259 | | 3 1 | 4 2 | 15 | | 0.201299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074812 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.079432 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067183 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081514 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.092478 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091926 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093286 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5450 % Double Excitation Contribution : 8.4550 % ||T1||/||T2|| : 3.2905 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 | 14 | | 0.939501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089628 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123351 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100802 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.139762 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117147 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058155 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1658512317 4.5130415885 2 0.2635522633 7.1716218965 3 0.3307555974 9.0003176405 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.835433242247374 @@ 3 2 -7.737732210669469 @@ 3 3 -7.670528876581962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4862 % Double Excitation Contribution (+/-): 0.0072 % / 1.5066 % ||T1||/||T2|| : 8.0659 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 | 12 | | 0.718319 | | 3 1 | 2 2 | 13 | | -0.600730 | | 3 1 | 3 2 | 14 | | 0.262537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033571 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042131 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036093 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043305 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041818 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024626 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030554 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027213 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030068 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0483 % Double Excitation Contribution (+/-): 0.0056 % / 1.9461 % ||T1||/||T2|| : 7.0879 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 | 12 | | 0.671266 | | 3 1 | 2 2 | 13 | | 0.659246 | | 3 1 | 4 2 | 15 | | 0.223703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036127 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045480 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038921 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049309 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045000 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031944 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039676 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032396 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038014 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1626 % Double Excitation Contribution (+/-): 0.0058 % / 1.8316 % ||T1||/||T2|| : 7.3092 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 | 13 | | 0.325342 | | 3 1 | 3 2 | 14 | | 0.922407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027373 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048151 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053609 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045749 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050487 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027110 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3437723422 9.3545212835 2 0.5967540356 16.2385033416 3 0.7217332889 19.6393618220 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.657512131817416 @@ 4 2 -7.404530438383850 @@ 4 3 -7.279551185060997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4128 % Double Excitation Contribution : 8.5872 % ||T1||/||T2|| : 3.2627 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 | 5 | | 0.952182 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099113 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120661 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107800 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.122536 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.118402 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.061603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191220 Printed all double excitations greater than 0.058608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5482 % Double Excitation Contribution : 97.4518 % ||T1||/||T2|| : 0.1617 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 | 5 | | -0.049236 | | 4 1 | 2 2 | 6 | | -0.038676 | | 4 1 | 3 2 | 7 | | -0.146690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.315680 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.365027 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.237060 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.365027 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.369981 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249757 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.237060 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8750 Printed all single excitations greater than 0.031926 Printed all double excitations greater than 0.197435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1554 % Double Excitation Contribution : 91.8446 % ||T1||/||T2|| : 0.2980 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 | 6 | | 0.117276 | | 4 1 | 3 2 | 7 | | 0.256834 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.483185 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.209341 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.209320 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.432483 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.234845 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.201486 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.234843 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.201486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8828 Printed all single excitations greater than 0.057115 Printed all double excitations greater than 0.191671 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3436150522 9.3502412070 2 0.5885314192 16.0147545662 3 0.7072017153 19.2439375886 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.657669421739768 @@ 4 2 -7.412753054833471 @@ 4 3 -7.294082758698053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9833 % Double Excitation Contribution (+/-): 0.0053 % / 2.0114 % ||T1||/||T2|| : 6.9704 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 | 5 | | 0.985305 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050210 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061426 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053991 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.062640 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061106 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0129 % / 99.9871 % ||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 | 12 12 | (-) 254 | -0.318155 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.371096 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.246463 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.371096 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.386629 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.265166 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.246463 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.265166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8878 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 : 19.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9298 % Double Excitation Contribution (+/-): 0.0072 % / 99.0631 % ||T1||/||T2|| : 0.0969 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 | 6 | | 0.070640 | | 4 1 | 3 2 | 7 | | 0.063117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.509755 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.309485 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.305377 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.509755 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.309485 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.305377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.019285 Printed all double excitations greater than 0.199068 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0012844739856401 Iter. 1: Coupled cluster CC3 energy : -8.0013821110563264 Iter. 2: Coupled cluster CC3 energy : -8.0013992087891594 Iter. 3: Coupled cluster CC3 energy : -8.0014046237542207 Iter. 4: Coupled cluster CC3 energy : -8.0014058541646449 Iter. 5: Coupled cluster CC3 energy : -8.0014059462432883 Iter. 6: Coupled cluster CC3 energy : -8.0014058460395319 Iter. 7: Coupled cluster CC3 energy : -8.0014058407909872 CC3 energy converged to within 0.10D-07 is -8.001405840791 Final 2-norm of the CC vector function: 1.06303451D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9452117671 Total RSTAR energy: -8.0012844740 Total CC3 energy: -8.0014058408 +--------------------------------------------+ ! 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: 1576 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= 0.266945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1461349942 3.9765354747 2 0.2426626145 6.6031856379 3 0.2668513170 7.2613937146 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.855270846552997 @@ 1 2 -7.758743226243289 @@ 1 3 -7.734554523762665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6921 % Double Excitation Contribution : 8.3079 % ||T1||/||T2|| : 3.3222 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 | 23 | | 0.861161 | | 1 1 | 2 2 | 24 | | -0.211100 | | 1 1 | 3 2 | 25 | | -0.331015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089634 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129246 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110756 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.108809 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.108809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191512 Printed all double excitations greater than 0.057647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0196 % Double Excitation Contribution : 7.9804 % ||T1||/||T2|| : 3.3957 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 | 24 | | 0.872695 | | 1 1 | 3 2 | 25 | | -0.360496 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076771 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114160 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089895 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.136423 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3247 % Double Excitation Contribution : 7.6753 % ||T1||/||T2|| : 3.4683 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 | 23 | | 0.407058 | | 1 1 | 2 2 | 24 | | 0.285434 | | 1 1 | 3 2 | 25 | | 0.799806 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.084926 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.056220 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101962 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.092520 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.101899 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.102224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192172 Printed all double excitations greater than 0.055409 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= 0.266851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146135 3.976536 2 0.242663 6.603186 3 0.266851 7.261394 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 -7.734554521484137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6921 % Double Excitation Contribution : 8.3079 % ||T1||/||T2|| : 3.3222 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 | 23 | | 0.861161 | | 1 1 | 2 2 | 24 | | -0.211100 | | 1 1 | 3 2 | 25 | | -0.331015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089634 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129246 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110756 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.108809 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.108809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191512 Printed all double excitations greater than 0.057647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0196 % Double Excitation Contribution : 7.9804 % ||T1||/||T2|| : 3.3957 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 | 24 | | 0.872695 | | 1 1 | 3 2 | 25 | | -0.360496 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076771 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114160 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089895 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.136423 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3247 % Double Excitation Contribution : 7.6753 % ||T1||/||T2|| : 3.4683 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 | 23 | | 0.407058 | | 1 1 | 2 2 | 24 | | 0.285434 | | 1 1 | 3 2 | 25 | | 0.799806 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.084926 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.056220 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101962 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.092520 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.101899 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.102224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192172 Printed all double excitations greater than 0.055409 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= 0.242663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146136 3.976568 2 0.242663 6.603192 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.758742996271891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6921 % Double Excitation Contribution : 8.3079 % ||T1||/||T2|| : 3.3222 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 | 23 | | 0.861162 | | 1 1 | 2 2 | 24 | | -0.211098 | | 1 1 | 3 2 | 25 | | -0.331016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089634 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129246 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110756 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.108809 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.108809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191512 Printed all double excitations greater than 0.057647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0196 % Double Excitation Contribution : 7.9804 % ||T1||/||T2|| : 3.3957 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 | 24 | | 0.872695 | | 1 1 | 3 2 | 25 | | -0.360496 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076771 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114160 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089895 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.136424 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056499 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146143 3.976765 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.855262414764305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6964 % Double Excitation Contribution : 8.3036 % ||T1||/||T2|| : 3.3231 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 | 23 | | 0.861183 | | 1 1 | 2 2 | 24 | | -0.211095 | | 1 1 | 3 2 | 25 | | -0.331021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089589 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129198 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110735 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.108783 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.108800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057632 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.265943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1336857252 3.6377736310 2 0.2231915999 6.0733523778 3 0.2658711308 7.2347214904 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.867720115620371 @@ 1 2 -7.778214240872535 @@ 1 3 -7.735534709995740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7857 % Double Excitation Contribution (+/-): 0.0104 % / 1.2039 % ||T1||/||T2|| : 9.0194 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 | 23 | | 0.849248 | | 1 1 | 2 2 | 24 | | -0.334384 | | 1 1 | 3 2 | 25 | | -0.288471 | | 1 1 | 4 2 | 26 | | -0.199255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035871 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039031 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045139 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.049617 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4611 % Double Excitation Contribution (+/-): 0.0041 % / 1.5349 % ||T1||/||T2|| : 7.9988 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 | 23 | | 0.236516 | | 1 1 | 2 2 | 24 | | 0.809290 | | 1 1 | 3 2 | 25 | | -0.396268 | | 1 1 | 6 2 | 28 | | 0.279502 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056792 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028764 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035018 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.039060 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044788 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025001 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.026338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9326 % Double Excitation Contribution (+/-): 0.0073 % / 2.0600 % ||T1||/||T2|| : 6.8826 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 | 23 | | 0.432753 | | 1 1 | 2 2 | 24 | | 0.250825 | | 1 1 | 3 2 | 25 | | 0.821436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043419 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041916 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031954 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.035643 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030533 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051251 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046101 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.051178 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.051011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028757 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= 0.265871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133686 3.637774 2 0.223192 6.073352 3 0.265871 7.234721 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 -7.735534712447956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7857 % Double Excitation Contribution (+/-): 0.0104 % / 1.2039 % ||T1||/||T2|| : 9.0194 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 | 23 | | 0.849248 | | 1 1 | 2 2 | 24 | | -0.334384 | | 1 1 | 3 2 | 25 | | -0.288471 | | 1 1 | 4 2 | 26 | | -0.199255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035871 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039031 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045139 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.049617 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4611 % Double Excitation Contribution (+/-): 0.0041 % / 1.5349 % ||T1||/||T2|| : 7.9988 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 | 23 | | 0.236516 | | 1 1 | 2 2 | 24 | | 0.809290 | | 1 1 | 3 2 | 25 | | -0.396268 | | 1 1 | 6 2 | 28 | | 0.279502 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056792 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028764 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035018 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.039060 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044788 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025001 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.026338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9326 % Double Excitation Contribution (+/-): 0.0073 % / 2.0600 % ||T1||/||T2|| : 6.8826 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 | 23 | | 0.432753 | | 1 1 | 2 2 | 24 | | 0.250825 | | 1 1 | 3 2 | 25 | | 0.821436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043419 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041916 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031954 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.035643 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030533 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051251 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046101 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.051178 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.051011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028757 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= 0.223192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133684 3.637732 2 0.223191 6.073323 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 -7.778215334017170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7857 % Double Excitation Contribution (+/-): 0.0104 % / 1.2039 % ||T1||/||T2|| : 9.0194 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 | 23 | | 0.849249 | | 1 1 | 2 2 | 24 | | -0.334382 | | 1 1 | 3 2 | 25 | | -0.288472 | | 1 1 | 4 2 | 26 | | -0.199254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035872 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039031 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045139 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.049617 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4611 % Double Excitation Contribution (+/-): 0.0041 % / 1.5349 % ||T1||/||T2|| : 7.9988 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 | 23 | | 0.236512 | | 1 1 | 2 2 | 24 | | 0.809291 | | 1 1 | 3 2 | 25 | | -0.396266 | | 1 1 | 6 2 | 28 | | 0.279502 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056792 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028764 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035019 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.039060 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044789 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025001 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.026338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024811 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133681 3.637646 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 -7.867724801858874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7857 % Double Excitation Contribution (+/-): 0.0104 % / 1.2039 % ||T1||/||T2|| : 9.0194 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 | 23 | | 0.849249 | | 1 1 | 2 2 | 24 | | -0.334382 | | 1 1 | 3 2 | 25 | | -0.288472 | | 1 1 | 4 2 | 26 | | -0.199254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035872 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039031 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045139 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.049617 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022039 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.347506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1837526440 5.0001637958 2 0.2717647386 7.3950947163 3 0.3474439977 9.4544321124 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.817653196779234 @@ 2 2 -7.729641102207347 @@ 2 3 -7.653961843107374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1508 % Double Excitation Contribution : 8.8492 % ||T1||/||T2|| : 3.2094 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 | 12 | | 0.780783 | | 2 1 | 2 2 | 13 | | -0.519855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087696 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104086 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093352 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103837 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100584 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064433 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069819 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070627 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063532 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8180 % Double Excitation Contribution : 8.1820 % ||T1||/||T2|| : 3.3499 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 | 12 | | 0.547729 | | 2 1 | 2 2 | 13 | | 0.756024 | | 2 1 | 4 2 | 15 | | 0.201389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075520 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080052 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067593 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082626 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093347 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092723 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4279 % Double Excitation Contribution : 8.5721 % ||T1||/||T2|| : 3.2659 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 | 14 | | 0.938899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090741 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124504 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101648 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.140654 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117678 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 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= 0.347444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183753 5.000164 2 0.271765 7.395095 3 0.347444 9.454432 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 -7.653961841781183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1508 % Double Excitation Contribution : 8.8492 % ||T1||/||T2|| : 3.2094 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 | 12 | | 0.780783 | | 2 1 | 2 2 | 13 | | -0.519855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087696 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104086 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093352 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103837 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100584 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064433 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069819 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070627 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063532 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8180 % Double Excitation Contribution : 8.1820 % ||T1||/||T2|| : 3.3499 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 | 12 | | 0.547729 | | 2 1 | 2 2 | 13 | | 0.756024 | | 2 1 | 4 2 | 15 | | 0.201389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075520 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080052 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067593 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082626 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093347 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092723 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4279 % Double Excitation Contribution : 8.5721 % ||T1||/||T2|| : 3.2659 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 | 14 | | 0.938899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090741 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124504 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101648 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.140654 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117678 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 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= 0.271765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183756 5.000244 2 0.271767 7.395153 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.729638955337087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1508 % Double Excitation Contribution : 8.8492 % ||T1||/||T2|| : 3.2094 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 | 12 | | 0.780791 | | 2 1 | 2 2 | 13 | | -0.519845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087697 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104087 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093353 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103838 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100585 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064432 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069817 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070626 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063531 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8179 % Double Excitation Contribution : 8.1821 % ||T1||/||T2|| : 3.3499 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 | 12 | | 0.547717 | | 2 1 | 2 2 | 13 | | 0.756032 | | 2 1 | 4 2 | 15 | | 0.201391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075518 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080050 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067592 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082627 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093348 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092724 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057209 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183759 5.000346 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.817646509277649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1551 % Double Excitation Contribution : 8.8449 % ||T1||/||T2|| : 3.2103 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 | 12 | | 0.780811 | | 2 1 | 2 2 | 13 | | -0.519854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087653 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104052 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093329 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103819 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100574 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064398 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069791 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070604 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063516 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190950 Printed all double excitations greater than 0.059481 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.330756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1658071440 4.5118419015 2 0.2635047704 7.1703295475 3 0.3307252957 8.9994930887 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.835598696741118 @@ 2 2 -7.737901070427240 @@ 2 3 -7.670680545111022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4593 % Double Excitation Contribution (+/-): 0.0076 % / 1.5331 % ||T1||/||T2|| : 7.9941 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 | 12 | | 0.718013 | | 2 1 | 2 2 | 13 | | -0.600845 | | 2 1 | 3 2 | 14 | | 0.262391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042045 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027543 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030352 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.0059 % / 1.9770 % ||T1||/||T2|| : 7.0308 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 | 12 | | 0.671327 | | 2 1 | 2 2 | 13 | | 0.659010 | | 2 1 | 4 2 | 15 | | 0.223857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036595 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045910 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039267 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045237 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1300 % Double Excitation Contribution (+/-): 0.0062 % / 1.8638 % ||T1||/||T2|| : 7.2440 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 | 13 | | 0.324719 | | 2 1 | 3 2 | 14 | | 0.922446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027646 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048785 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054146 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046169 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050863 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027350 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= 0.330725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165807 4.511842 2 0.263505 7.170330 3 0.330725 8.999493 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 -7.670680546096964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4593 % Double Excitation Contribution (+/-): 0.0076 % / 1.5331 % ||T1||/||T2|| : 7.9941 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 | 12 | | 0.718013 | | 2 1 | 2 2 | 13 | | -0.600845 | | 2 1 | 3 2 | 14 | | 0.262391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042045 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027543 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030352 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.0059 % / 1.9770 % ||T1||/||T2|| : 7.0308 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 | 12 | | 0.671327 | | 2 1 | 2 2 | 13 | | 0.659010 | | 2 1 | 4 2 | 15 | | 0.223857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036595 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045910 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039267 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045237 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1300 % Double Excitation Contribution (+/-): 0.0062 % / 1.8638 % ||T1||/||T2|| : 7.2440 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 | 13 | | 0.324719 | | 2 1 | 3 2 | 14 | | 0.922446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027646 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048785 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054146 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046169 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050863 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027350 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= 0.263505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165806 4.511802 2 0.263503 7.170277 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.737903000210501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4593 % Double Excitation Contribution (+/-): 0.0076 % / 1.5331 % ||T1||/||T2|| : 7.9941 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 | 12 | | 0.718018 | | 2 1 | 2 2 | 13 | | -0.600840 | | 2 1 | 3 2 | 14 | | 0.262389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042046 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027542 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030351 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.0059 % / 1.9769 % ||T1||/||T2|| : 7.0308 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 | 12 | | 0.671322 | | 2 1 | 2 2 | 13 | | 0.659014 | | 2 1 | 4 2 | 15 | | 0.223858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036594 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045909 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039266 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045236 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165804 4.511746 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.835602206764031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4593 % Double Excitation Contribution (+/-): 0.0076 % / 1.5331 % ||T1||/||T2|| : 7.9941 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 | 12 | | 0.718018 | | 2 1 | 2 2 | 13 | | -0.600840 | | 2 1 | 3 2 | 14 | | 0.262389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042046 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027542 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030351 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024825 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.347506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1837526440 5.0001637958 2 0.2717647386 7.3950947163 3 0.3474439977 9.4544321124 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.817653196779233 @@ 3 2 -7.729641102207349 @@ 3 3 -7.653961843107374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1508 % Double Excitation Contribution : 8.8492 % ||T1||/||T2|| : 3.2094 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 | 12 | | 0.780783 | | 3 1 | 2 2 | 13 | | -0.519855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087696 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104086 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093352 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103837 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100584 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064433 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069819 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070627 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063532 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8180 % Double Excitation Contribution : 8.1820 % ||T1||/||T2|| : 3.3499 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 | 12 | | 0.547729 | | 3 1 | 2 2 | 13 | | 0.756024 | | 3 1 | 4 2 | 15 | | 0.201389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075520 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080052 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067593 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082626 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093347 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092723 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4279 % Double Excitation Contribution : 8.5721 % ||T1||/||T2|| : 3.2659 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 | 14 | | 0.938899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090741 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124504 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101648 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.140654 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117678 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 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= 0.347444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183753 5.000164 2 0.271765 7.395095 3 0.347444 9.454432 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 -7.653961841781183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1508 % Double Excitation Contribution : 8.8492 % ||T1||/||T2|| : 3.2094 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 | 12 | | 0.780783 | | 3 1 | 2 2 | 13 | | -0.519855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087696 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104086 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093352 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103837 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100584 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064433 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069819 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070627 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063532 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8180 % Double Excitation Contribution : 8.1820 % ||T1||/||T2|| : 3.3499 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 | 12 | | 0.547729 | | 3 1 | 2 2 | 13 | | 0.756024 | | 3 1 | 4 2 | 15 | | 0.201389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075520 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080052 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067593 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082626 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093347 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092723 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4279 % Double Excitation Contribution : 8.5721 % ||T1||/||T2|| : 3.2659 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 | 14 | | 0.938899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090741 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124504 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101648 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.140654 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117678 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 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= 0.271765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183756 5.000244 2 0.271767 7.395153 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.729638955337088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1508 % Double Excitation Contribution : 8.8492 % ||T1||/||T2|| : 3.2094 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 | 12 | | 0.780791 | | 3 1 | 2 2 | 13 | | -0.519845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087697 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104087 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093353 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103838 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100585 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064432 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069817 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070626 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063531 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8179 % Double Excitation Contribution : 8.1821 % ||T1||/||T2|| : 3.3499 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 | 12 | | 0.547717 | | 3 1 | 2 2 | 13 | | 0.756032 | | 3 1 | 4 2 | 15 | | 0.201391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075518 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080050 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067592 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082627 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093348 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092724 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057209 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183759 5.000346 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.817646509277649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1551 % Double Excitation Contribution : 8.8449 % ||T1||/||T2|| : 3.2103 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 | 12 | | 0.780811 | | 3 1 | 2 2 | 13 | | -0.519854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087653 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104052 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093329 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103819 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100574 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064398 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069791 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070604 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063516 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190950 Printed all double excitations greater than 0.059481 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.330756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1658071440 4.5118419015 2 0.2635047704 7.1703295475 3 0.3307252957 8.9994930887 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.835598696741118 @@ 3 2 -7.737901070427241 @@ 3 3 -7.670680545111021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4593 % Double Excitation Contribution (+/-): 0.0076 % / 1.5331 % ||T1||/||T2|| : 7.9941 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 | 12 | | 0.718013 | | 3 1 | 2 2 | 13 | | -0.600845 | | 3 1 | 3 2 | 14 | | 0.262391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042045 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027543 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030352 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.0059 % / 1.9770 % ||T1||/||T2|| : 7.0308 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 | 12 | | 0.671327 | | 3 1 | 2 2 | 13 | | 0.659010 | | 3 1 | 4 2 | 15 | | 0.223857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036595 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045910 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039267 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045237 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1300 % Double Excitation Contribution (+/-): 0.0062 % / 1.8638 % ||T1||/||T2|| : 7.2440 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 | 13 | | 0.324719 | | 3 1 | 3 2 | 14 | | 0.922446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027646 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048785 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054146 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046169 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050863 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027350 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= 0.330725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165807 4.511842 2 0.263505 7.170330 3 0.330725 8.999493 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 -7.670680546096964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4593 % Double Excitation Contribution (+/-): 0.0076 % / 1.5331 % ||T1||/||T2|| : 7.9941 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 | 12 | | 0.718013 | | 3 1 | 2 2 | 13 | | -0.600845 | | 3 1 | 3 2 | 14 | | 0.262391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042045 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027543 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030352 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.0059 % / 1.9770 % ||T1||/||T2|| : 7.0308 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 | 12 | | 0.671327 | | 3 1 | 2 2 | 13 | | 0.659010 | | 3 1 | 4 2 | 15 | | 0.223857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036595 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045910 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039267 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045237 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1300 % Double Excitation Contribution (+/-): 0.0062 % / 1.8638 % ||T1||/||T2|| : 7.2440 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 | 13 | | 0.324719 | | 3 1 | 3 2 | 14 | | 0.922446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027646 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048785 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054146 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046169 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050863 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027350 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= 0.263505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165806 4.511802 2 0.263503 7.170277 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.737903000210502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4593 % Double Excitation Contribution (+/-): 0.0076 % / 1.5331 % ||T1||/||T2|| : 7.9941 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 | 12 | | 0.718018 | | 3 1 | 2 2 | 13 | | -0.600840 | | 3 1 | 3 2 | 14 | | 0.262389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042046 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027542 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030351 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.0059 % / 1.9769 % ||T1||/||T2|| : 7.0308 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 | 12 | | 0.671322 | | 3 1 | 2 2 | 13 | | 0.659014 | | 3 1 | 4 2 | 15 | | 0.223858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036594 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045909 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039266 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045236 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165804 4.511746 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.835602206764031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4593 % Double Excitation Contribution (+/-): 0.0076 % / 1.5331 % ||T1||/||T2|| : 7.9941 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 | 12 | | 0.718018 | | 3 1 | 2 2 | 13 | | -0.600840 | | 3 1 | 3 2 | 14 | | 0.262389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042046 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027542 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030351 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024825 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.721733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3436855357 9.3521591582 2 0.5911141009 16.0850329126 3 0.7164320214 19.4951069958 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.657720305133605 @@ 4 2 -7.410291739852259 @@ 4 3 -7.284973819348316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2772 % Double Excitation Contribution : 8.7228 % ||T1||/||T2|| : 3.2348 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 | 5 | | 0.951460 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100350 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.121798 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108659 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.123360 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.118970 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.061748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.191078 Printed all double excitations greater than 0.059069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3840 % Double Excitation Contribution : 97.6160 % ||T1||/||T2|| : 0.1563 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 | 5 | | -0.049325 | | 4 1 | 2 2 | 6 | | -0.037259 | | 4 1 | 3 2 | 7 | | -0.141341 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.317699 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.367262 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.235363 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.367262 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.371815 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.247977 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.235363 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.247977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8755 Printed all single excitations greater than 0.030881 Printed all double excitations greater than 0.197602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1007 % Double Excitation Contribution : 92.8993 % ||T1||/||T2|| : 0.2765 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 | 6 | | 0.108259 | | 4 1 | 3 2 | 7 | | 0.240014 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.485744 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.207853 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.207814 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.442794 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.236090 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.204525 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.236087 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.204526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8848 Printed all single excitations greater than 0.053294 Printed all double excitations greater than 0.192769 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= 0.716432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343686 9.352164 2 0.591121 16.085231 3 0.716439 19.495297 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.284966844413295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2772 % Double Excitation Contribution : 8.7228 % ||T1||/||T2|| : 3.2349 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 | 5 | | 0.951460 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100350 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.121799 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108659 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.123360 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.118970 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.061748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.191078 Printed all double excitations greater than 0.059069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3841 % Double Excitation Contribution : 97.6159 % ||T1||/||T2|| : 0.1563 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 | 5 | | -0.049324 | | 4 1 | 2 2 | 6 | | -0.037260 | | 4 1 | 3 2 | 7 | | -0.141343 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.317696 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.367261 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.235362 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.367261 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.371818 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.247978 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.235362 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.247978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8755 Printed all single excitations greater than 0.030881 Printed all double excitations greater than 0.197602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1006 % Double Excitation Contribution : 92.8994 % ||T1||/||T2|| : 0.2765 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 | 6 | | 0.108259 | | 4 1 | 3 2 | 7 | | 0.240013 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.485746 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.207856 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.207817 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.442791 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.236089 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.204524 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.236086 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.204525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8848 Printed all single excitations greater than 0.053294 Printed all double excitations greater than 0.192769 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= 0.591121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343690 9.352278 2 0.591288 16.089761 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= 0.591288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343690 9.352278 2 0.591288 16.089755 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 -7.410118212991893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2805 % Double Excitation Contribution : 8.7195 % ||T1||/||T2|| : 3.2355 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 | 5 | | 0.951478 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100319 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.121767 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108639 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.123341 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.118962 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.061751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3854 % Double Excitation Contribution : 97.6146 % ||T1||/||T2|| : 0.1563 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 | 5 | | -0.049305 | | 4 1 | 2 2 | 6 | | -0.037285 | | 4 1 | 3 2 | 7 | | -0.141387 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.317665 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.367234 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.235393 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.367234 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.371799 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.247998 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.235393 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.247998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8755 Printed all single excitations greater than 0.030889 Printed all double excitations greater than 0.197600 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343697 9.352478 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.657708590544956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2869 % Double Excitation Contribution : 8.7131 % ||T1||/||T2|| : 3.2368 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 | 5 | | 0.951512 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100251 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.121706 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108591 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.123303 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.118939 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.061749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059036 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.707202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3435826405 9.3493592382 2 0.5827056330 15.8562268607 3 0.7014231176 19.0866939473 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.657823200301180 @@ 4 2 -7.418700207796551 @@ 4 3 -7.299982723172413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9482 % Double Excitation Contribution (+/-): 0.0057 % / 2.0460 % ||T1||/||T2|| : 6.9093 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 | 5 | | 0.985127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050956 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062107 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054541 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.063132 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061459 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0127 % / 99.9873 % ||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 | 12 12 | (-) 254 | -0.319414 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.372841 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.244378 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.372841 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.388804 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.263389 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.244378 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.263389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8885 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 : 19.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8155 % Double Excitation Contribution (+/-): 0.0072 % / 99.1773 % ||T1||/||T2|| : 0.0907 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 | 6 | | 0.066211 | | 4 1 | 3 2 | 7 | | 0.058712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.512312 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.305950 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.307166 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.512312 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.305950 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.307166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.018061 Printed all double excitations greater than 0.199183 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= 0.701423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343582 9.349353 2 0.582714 15.856449 3 0.701431 19.086916 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.299974566286961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9482 % Double Excitation Contribution (+/-): 0.0057 % / 2.0460 % ||T1||/||T2|| : 6.9093 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 | 5 | | 0.985127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050956 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062107 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054541 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.063132 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061459 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0127 % / 99.9873 % ||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 | 12 12 | (-) 254 | -0.319414 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.372841 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.244378 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.372841 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.388804 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.263389 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.244378 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.263389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8885 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 : 19.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8155 % Double Excitation Contribution (+/-): 0.0072 % / 99.1773 % ||T1||/||T2|| : 0.0907 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 | 6 | | 0.066211 | | 4 1 | 3 2 | 7 | | 0.058712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.512312 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.305950 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.307166 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.512312 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.305950 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.307166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.018061 Printed all double excitations greater than 0.199183 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= 0.582714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343578 9.349229 2 0.582876 15.860866 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= 0.582876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343578 9.349230 2 0.582876 15.860861 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 -7.418529922257473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9482 % Double Excitation Contribution (+/-): 0.0057 % / 2.0460 % ||T1||/||T2|| : 6.9093 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 | 5 | | 0.985127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050956 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062107 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054541 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.063132 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061459 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0127 % / 99.9873 % ||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 | 12 12 | (-) 254 | -0.319393 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.372818 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.244414 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.372818 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.388778 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.263407 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.244414 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.263407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8885 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= 0.343578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343585 9.349416 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.657821124185677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9503 % Double Excitation Contribution (+/-): 0.0057 % / 2.0440 % ||T1||/||T2|| : 6.9129 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 | 5 | | 0.985138 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050903 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062059 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054506 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.063105 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061447 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028633 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9452117671 Total MP2 energy: -7.9905359204 Total CC2 energy: -7.9906467838 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1543001 | 4.19872 | 33864.952 | 96.36 | | ^1A1 | 2 | 0.2501227 | 6.80619 | 54895.589 | 96.29 | | ^1A1 | 3 | 0.2720602 | 7.40314 | 59710.318 | 95.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1363512 | 3.71031 | 29925.637 | 99.49 | | ^3A1 | 2 | 0.2264652 | 6.16243 | 49703.371 | 99.30 | | ^3A1 | 3 | 0.2712353 | 7.38069 | 59529.264 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1917631 | 5.21814 | 42087.125 | 95.65 | | ^1B1 | 2 | 0.2777132 | 7.55696 | 60951.010 | 95.74 | | ^1B1 | 3 | 0.3564264 | 9.69886 | 78226.558 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1705030 | 4.63962 | 37421.087 | 99.46 | | ^3B1 | 2 | 0.2681078 | 7.29558 | 58842.856 | 99.00 | | ^3B1 | 3 | 0.3369589 | 9.16912 | 73953.931 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1917631 | 5.21814 | 42087.125 | 95.65 | | ^1B2 | 2 | 0.2777132 | 7.55696 | 60951.010 | 95.74 | | ^1B2 | 3 | 0.3564264 | 9.69886 | 78226.558 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1705030 | 4.63962 | 37421.087 | 99.46 | | ^3B2 | 2 | 0.2681078 | 7.29558 | 58842.856 | 99.00 | | ^3B2 | 3 | 0.3369589 | 9.16912 | 73953.931 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3512050 | 9.55677 | 77080.584 | 95.64 | | ^1A2 | 2 | 0.7142584 | 19.43596 | 156761.602 | 0.05 | | ^1A2 | 3 | 0.7882958 | 21.45062 | 173010.927 | 80.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3516769 | 9.56962 | 77184.164 | 99.22 | | ^3A2 | 2 | 0.7140649 | 19.43069 | 156719.126 | 0.00 | | ^3A2 | 3 | 0.7887114 | 21.46193 | 173102.138 | 98.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8363467094 2 ^1A1 -7.7405240725 3 ^1A1 -7.7185865559 1 ^3A1 -7.8542955480 2 ^3A1 -7.7641815595 3 ^3A1 -7.7194114972 1 ^1B1 -7.7988837295 2 ^1B1 -7.7129335463 3 ^1B1 -7.6342203553 1 ^3B1 -7.8201437661 2 ^3B1 -7.7225390012 3 ^3B1 -7.6536878791 1 ^1B2 -7.7988837295 2 ^1B2 -7.7129335463 3 ^1B2 -7.6342203553 1 ^3B2 -7.8201437661 2 ^3B2 -7.7225390012 3 ^3B2 -7.6536878791 1 ^1A2 -7.6394417968 2 ^1A2 -7.2763883629 3 ^1A2 -7.2023509888 1 ^3A2 -7.6389698552 2 ^3A2 -7.2765819004 3 ^3A2 -7.2019354039 Total SCF energy: -7.9452117671 Total RSTAR energy: -7.9906467838 Total CCSD energy: -8.0012844740 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1463978 | 3.98369 | 32130.614 | 91.87 | | ^1A1 | 2 | 0.2427315 | 6.60506 | 53273.405 | 92.12 | | ^1A1 | 3 | 0.2669451 | 7.26395 | 58587.680 | 92.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1336706 | 3.63736 | 29337.301 | 98.81 | | ^3A1 | 2 | 0.2231822 | 6.07310 | 48982.831 | 98.48 | | ^3A1 | 3 | 0.2659426 | 7.23667 | 58367.662 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1839024 | 5.00424 | 40361.907 | 91.29 | | ^1B1 | 2 | 0.2718614 | 7.39772 | 59666.672 | 91.94 | | ^1B1 | 3 | 0.3475060 | 9.45612 | 76268.747 | 91.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1658512 | 4.51304 | 36400.138 | 98.49 | | ^3B1 | 2 | 0.2635523 | 7.17162 | 57843.035 | 98.05 | | ^3B1 | 3 | 0.3307556 | 9.00032 | 72592.462 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1839024 | 5.00424 | 40361.907 | 91.29 | | ^1B2 | 2 | 0.2718614 | 7.39772 | 59666.672 | 91.94 | | ^1B2 | 3 | 0.3475060 | 9.45612 | 76268.747 | 91.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1658512 | 4.51304 | 36400.138 | 98.49 | | ^3B2 | 2 | 0.2635523 | 7.17162 | 57843.035 | 98.05 | | ^3B2 | 3 | 0.3307556 | 9.00032 | 72592.462 | 98.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3437723 | 9.35452 | 75449.307 | 91.41 | | ^1A2 | 2 | 0.5967540 | 16.23850 | 130972.371 | 2.55 | | ^1A2 | 3 | 0.7217333 | 19.63936 | 158402.146 | 8.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3436151 | 9.35024 | 75414.786 | 97.98 | | ^3A2 | 2 | 0.5885314 | 16.01475 | 129167.715 | 0.00 | | ^3A2 | 3 | 0.7072017 | 19.24394 | 155212.834 | 0.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8548866254 2 ^1A1 -7.7585529765 3 ^1A1 -7.7343393576 1 ^3A1 -7.8676138919 2 ^3A1 -7.7781022718 3 ^3A1 -7.7353418343 1 ^1B1 -7.8173820931 2 ^1B1 -7.7294231085 3 ^1B1 -7.6537784916 1 ^3B1 -7.8354332422 2 ^3B1 -7.7377322107 3 ^3B1 -7.6705288766 1 ^1B2 -7.8173820931 2 ^1B2 -7.7294231085 3 ^1B2 -7.6537784916 1 ^3B2 -7.8354332422 2 ^3B2 -7.7377322107 3 ^3B2 -7.6705288766 1 ^1A2 -7.6575121318 2 ^1A2 -7.4045304384 3 ^1A2 -7.2795511851 1 ^3A2 -7.6576694217 2 ^3A2 -7.4127530548 3 ^3A2 -7.2940827587 Total SCF energy: -7.9452117671 Total RSTAR energy: -8.0012844740 Total CC3 energy: -8.0014058408 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1461434 | 3.97676 | 32074.774 | 91.70 | | ^1A1 | 2 | 0.2426628 | 6.60319 | 53258.338 | 92.02 | | ^1A1 | 3 | 0.2668513 | 7.26139 | 58567.094 | 92.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1336810 | 3.63765 | 29339.596 | 98.79 | | ^3A1 | 2 | 0.2231905 | 6.07332 | 48984.654 | 98.46 | | ^3A1 | 3 | 0.2658711 | 7.23472 | 58351.967 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1837593 | 5.00035 | 40330.511 | 91.16 | | ^1B1 | 2 | 0.2717669 | 7.39515 | 59645.936 | 91.82 | | ^1B1 | 3 | 0.3474440 | 9.45443 | 76255.143 | 91.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1658036 | 4.51175 | 36389.691 | 98.46 | | ^3B1 | 2 | 0.2635028 | 7.17028 | 57832.188 | 98.02 | | ^3B1 | 3 | 0.3307253 | 8.99949 | 72585.811 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1837593 | 5.00035 | 40330.511 | 91.16 | | ^1B2 | 2 | 0.2717669 | 7.39515 | 59645.936 | 91.82 | | ^1B2 | 3 | 0.3474440 | 9.45443 | 76255.143 | 91.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1658036 | 4.51175 | 36389.691 | 98.46 | | ^3B2 | 2 | 0.2635028 | 7.17028 | 57832.188 | 98.02 | | ^3B2 | 3 | 0.3307253 | 8.99949 | 72585.811 | 98.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3436973 | 9.35248 | 75432.827 | 91.29 | | ^1A2 | 2 | 0.5912876 | 16.08975 | 129772.633 | 2.39 | | ^1A2 | 3 | 0.7164390 | 19.49530 | 157240.183 | 7.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3435847 | 9.34942 | 75408.128 | 97.95 | | ^3A2 | 2 | 0.5828759 | 15.86086 | 127926.476 | 0.00 | | ^3A2 | 3 | 0.7014313 | 19.08692 | 153946.369 | 0.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8552624148 2 ^1A1 -7.7587429963 3 ^1A1 -7.7345545215 1 ^3A1 -7.8677248019 2 ^3A1 -7.7782153340 3 ^3A1 -7.7355347124 1 ^1B1 -7.8176465093 2 ^1B1 -7.7296389553 3 ^1B1 -7.6539618418 1 ^3B1 -7.8356022068 2 ^3B1 -7.7379030002 3 ^3B1 -7.6706805461 1 ^1B2 -7.8176465093 2 ^1B2 -7.7296389553 3 ^1B2 -7.6539618418 1 ^3B2 -7.8356022068 2 ^3B2 -7.7379030002 3 ^3B2 -7.6706805461 1 ^1A2 -7.6577085905 2 ^1A2 -7.4101182130 3 ^1A2 -7.2849668444 1 ^3A2 -7.6578211242 2 ^3A2 -7.4185299223 3 ^3A2 -7.2999745663 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 624.162 105.968 Date and time (Linux) : Wed Oct 9 17:25:49 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 25 seconds Total wall time used in DALTON: 1 minute 46 seconds Date and time (Linux) : Wed Oct 9 17:25:49 2019 Host name : nazare079.cluster